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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.12
Van der Waals volume 572.75
Polar Surface Area 113.66
Van der Waals Surface Area 923.71
Refractivity 156.97

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ELEMENTAL PROPERTIESExact Mass 600.33
Isotope Formula C34H48O9
Dot Disconnected Formula C34H48O9
Dot Disconnected Isotope Formula C34H48O9
Composition C (67.98%), H (8.05%), O (23.97%)
Isotope Composition C (67.98%), H (8.05%), O (23.97%)
Donor Sites 1
Donor Count 1
Acceptor Sites 8
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count91
Aliphatic Atom Count 38
Aliphatic Bond Count 43
Aromatic Bond Count 5
Asymmetric Atom Count 14
Bond Count 96
Chain Atom Count 18
Chain Bond Count 19
Chiral Center Count 14
Ring Atom Count 25
Ring Bond Count 29
Rotatable Bond Count 7
Stereo Double Bond Count 1
Aliphatic Ring Count 5
Aromatic Ring Count 1
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 3
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 1
Largest Ring Size 7
Largest Ring System Size 5
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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