NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 7.56
Van der Waals volume 608.51
Polar Surface Area 134.91
Van der Waals Surface Area 939.04
Refractivity 190.18

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ELEMENTAL PROPERTIESExact Mass 686.252
Isotope Formula C42H38O9
Dot Disconnected Formula C42H38O9
Dot Disconnected Isotope Formula C42H38O9
Composition C (73.46%), H (5.58%), O (20.97%)
Isotope Composition C (73.46%), H (5.58%), O (20.97%)
Donor Sites 4
Donor Count 4
Acceptor Sites 10
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count89
Aliphatic Atom Count 21
Aliphatic Bond Count 28
Aromatic Bond Count 30
Asymmetric Atom Count 6
Bond Count 96
Chain Atom Count 9
Chain Bond Count 13
Chiral Center Count 6
Ring Atom Count 42
Ring Bond Count 45
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 5
Carbo Ring Count 5
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 5
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 8
Smallest Ring Size 6
Smallest Ring System Size 1

 






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