NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.13
Van der Waals volume 542.16
Polar Surface Area 138.2
Van der Waals Surface Area 876.59
Refractivity 151.04

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ELEMENTAL PROPERTIESExact Mass 558.319
Isotope Formula C32H46O8
Dot Disconnected Formula C32H46O8
Dot Disconnected Isotope Formula C32H46O8
Composition C (68.79%), H (8.3%), O (22.91%)
Isotope Composition C (68.79%), H (8.3%), O (22.91%)
Donor Sites 3
Donor Count 3
Acceptor Sites 11
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count86
Aliphatic Atom Count 40
Aliphatic Bond Count 43
Aromatic Bond Count 0
Asymmetric Atom Count 9
Bond Count 89
Chain Atom Count 23
Chain Bond Count 23
Chiral Center Count 9
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 6
Stereo Double Bond Count 1
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 4

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.