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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.68
Van der Waals volume 862.6
Polar Surface Area 274.75
Van der Waals Surface Area 1367.83
Refractivity 225.13

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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 23
Bond Count 147
Chain Atom Count 24
Chain Bond Count 27
Chiral Center Count 23
Ring Atom Count 40
Ring Bond Count 44
Rotatable Bond Count 9
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 6
Smallest Ring System Size 1

 






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