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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.45
Van der Waals volume 644.62
Polar Surface Area 160.07
Van der Waals Surface Area 1054.55
Refractivity 171.24

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ELEMENTAL PROPERTIESExact Mass 638.439
Isotope Formula C36H62O9
Dot Disconnected Formula C36H62O9
Dot Disconnected Isotope Formula C36H62O9
Composition C (67.68%), H (9.78%), O (22.54%)
Isotope Composition C (67.68%), H (9.78%), O (22.54%)
Donor Sites 7
Donor Count 7
Acceptor Sites 9
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count107
Aliphatic Atom Count 45
Aliphatic Bond Count 49
Aromatic Bond Count 0
Asymmetric Atom Count 16
Bond Count 111
Chain Atom Count 22
Chain Bond Count 23
Chiral Center Count 16
Ring Atom Count 23
Ring Bond Count 26
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 5
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 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 1

 






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