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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.72
Van der Waals volume 860.95
Polar Surface Area 274.75
Van der Waals Surface Area 1360.51
Refractivity 224.13

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ELEMENTAL PROPERTIESExact Mass 912.508
Isotope Formula C47H76O17
Dot Disconnected Formula C47H76O17
Dot Disconnected Isotope Formula C47H76O17
Composition C (61.82%), H (8.39%), O (29.79%)
Isotope Composition C (61.82%), H (8.39%), O (29.79%)
Donor Sites 10
Donor Count 10
Acceptor Sites 18
Acceptor Count 17


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TOPOLOGICAL PROPERTIESAtom Count140
Aliphatic Atom Count 64
Aliphatic Bond Count 71
Aromatic Bond Count 0
Asymmetric Atom Count 25
Bond Count 147
Chain Atom Count 25
Chain Bond Count 28
Chiral Center Count 25
Ring Atom Count 39
Ring Bond Count 43
Rotatable Bond Count 10
Stereo Double Bond Count 0
Aliphatic Ring Count 8
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
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 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 8
Smallest Ring Size 5
Smallest Ring System Size 1

 






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