Physicochemical Properties - Revision history

Kirilas: /* Dielectric Constant, ε (Permittivity) */

2020-10-06T11:59:19Z

Dielectric Constant, ε (Permittivity)

← Older revision		Revision as of 11:59, 6 October 2020
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	'''ACD/Percepta '''calculates the dielectric constant from calculated ''MV'' (see above) and a proprietary empirical additive function.		'''ACD/Percepta '''calculates the dielectric constant from calculated ''MV'' (see above) and a proprietary empirical additive function.

			'''Note:''' Dielectric constant is derived only for hydrocarbons.

	====Polarizability====		====Polarizability====

Kirilas at 10:08, 15 June 2017

2017-06-15T10:08:09Z

← Older revision		Revision as of 10:08, 15 June 2017
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	<br />		<br />

	<div class="mw-collapsible ~~mw-collapsed~~">		<div class="mw-collapsible">

	==Technical information==		==Technical information==

Kirilas: /* Molar Volume, MV */

2013-03-08T08:59:20Z

Molar Volume, MV

← Older revision		Revision as of 08:59, 8 March 2013
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	'''ACD/Percepta '''calculates molar volume from additive increments. The additive atomic increments were obtained using a database of density and calculated ''MW''.		'''ACD/Percepta '''calculates molar volume from additive increments. The additive atomic increments were obtained using a database of density and calculated ''MW''.

	'''Note''': The obtained ''MV'' value is used as an input parameter for further calculations, but is not displayed in the module interface itself.		'''Note''': The obtained ''MV'' value is used as an input parameter for further calculations, but is not displayed in the module interface itself.

Kirilas: /* Molar Refractivity, MR */

2013-03-08T08:59:01Z

Molar Refractivity, MR

← Older revision		Revision as of 08:59, 8 March 2013
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	'''ACD/Percepta''' calculates molar refractivity from additive increments. The additive atomic increments were obtained using a database of density, refractive index, and calculated ''MW''.		'''ACD/Percepta''' calculates molar refractivity from additive increments. The additive atomic increments were obtained using a database of density, refractive index, and calculated ''MW''.

	'''Note''': The obtained ''MR'' value is used as an input parameter for further calculations, but is not displayed in the module interface itself.		'''Note''': The obtained ''MR'' value is used as an input parameter for further calculations, but is not displayed in the module interface itself.

Kirilas: /* Distribution of Molar Refractivity Prediction Error */

2013-03-08T08:56:28Z

Distribution of Molar Refractivity Prediction Error

← Older revision		Revision as of 08:56, 8 March 2013
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	===Correlation Statistics with Experimental Data===		===Correlation Statistics with Experimental Data===

	===Distribution of Molar Refractivity Prediction Error===		====Distribution of Molar Refractivity Prediction Error====

	[[File:MR_Distribution.gif\|center]]		[[File:MR_Distribution.gif\|center]]

Kirilas at 08:52, 8 March 2013

2013-03-08T08:52:44Z

Show changes

Kristina at 08:17, 26 September 2012

2012-09-26T08:17:05Z

← Older revision		Revision as of 08:17, 26 September 2012
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	<br />		<br />
	<ol>		<ol>
	<li>Displays physicochemical properties:		<li>Displays physicochemical properties.
	~~<ul>~~		</li>
	~~<li> Molecular Weight</li>~~		</ol>
	~~<li> No~~. ~~of Hydrogen Bond Donors</li>~~
	~~<li> No. of Hydrogen Bond Acceptors</li>~~
	~~<li> TPSA</li>~~
	~~<li> No. of Rotatable Bonds</li>~~
	~~</ul>~~
	</li>
	~~<li>Up to 5 most similar drug-like structures</li>~~
	</ol>
	<br />		<br />

Kristina: /* Interface */

2012-05-29T13:24:13Z

Interface

← Older revision		Revision as of 13:24, 29 May 2012
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	<br />		<br />

	[[Image:~~physchem~~.png\|center]]		[[Image:Physchem.png\|center]]
	<br />		<br />
	<ol>		<ol>

Kristina: /* Interface */

2012-05-18T12:39:09Z

Interface

← Older revision		Revision as of 12:39, 18 May 2012
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	</ul>		</ul>
	</li>		</li>
	<li>Up to 5 most similar drug-like structures ~~with calculated parameters~~</li>		<li>Up to 5 most similar drug-like structures</li>
	</ol>		</ol>
	<br />		<br />

Kristina: Created page with "==Overview==
The module performs a quick check on several useful properties characterizing the compound of interest in general. The results cover Lipinski-type propert..."

2012-05-18T12:38:07Z

Created page with "==Overview== The module performs a quick check on several useful properties characterizing the compound of interest in general. The results cover Lipinski-type propert..."

New page

==Overview==
 

The module performs a quick check on several useful properties characterizing the compound of interest in general. The results cover Lipinski-type properties (MW, TPSA, numbers of hydrogen bond donors and acceptors, etc.).
 

== Interface ==
 

[[Image:physchem.png|center]]
 
<ol>
<li>Displays physicochemical properties:
<ul>
<li> Molecular Weight</li>
<li> No. of Hydrogen Bond Donors</li>
<li> No. of Hydrogen Bond Acceptors</li>
<li> TPSA</li>
<li> No. of Rotatable Bonds</li>
</ul>
</li>
<li>Up to 5 most similar drug-like structures with calculated parameters</li>
</ol>

Physicochemical Properties - Revision history

Kirilas: /* Dielectric Constant, ε (Permittivity) */

Kirilas at 10:08, 15 June 2017

Kirilas: /* Molar Volume, MV */

Kirilas: /* Molar Refractivity, MR */

Kirilas: /* Distribution of Molar Refractivity Prediction Error */

Kirilas at 08:52, 8 March 2013

Kristina at 08:17, 26 September 2012

Kristina: /* Interface */

Kristina: /* Interface */

Kristina: Created page with "==Overview== The module performs a quick check on several useful properties characterizing the compound of interest in general. The results cover Lipinski-type propert..."

Kristina: Created page with "==Overview==
The module performs a quick check on several useful properties characterizing the compound of interest in general. The results cover Lipinski-type propert..."