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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.4
Van der Waals volume 441.95
Polar Surface Area 121.13
Van der Waals Surface Area 682.9
Refractivity 125.6

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ELEMENTAL PROPERTIESExact Mass 472.246
Isotope Formula C27H36O7
Dot Disconnected Formula C27H36O7
Dot Disconnected Isotope Formula C27H36O7
Composition C (68.62%), H (7.68%), O (23.7%)
Isotope Composition C (68.62%), H (7.68%), O (23.7%)
Donor Sites 3
Donor Count 3
Acceptor Sites 9
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count70
Aliphatic Atom Count 34
Aliphatic Bond Count 38
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 74
Chain Atom Count 12
Chain Bond Count 13
Chiral Center Count 12
Ring Atom Count 22
Ring Bond Count 25
Rotatable Bond Count 3
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.