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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.23
Van der Waals volume 467.85
Polar Surface Area 121.03
Van der Waals Surface Area 760.84
Refractivity 129.38

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ELEMENTAL PROPERTIESExact Mass 504.236
Isotope Formula C27H36O9
Dot Disconnected Formula C27H36O9
Dot Disconnected Isotope Formula C27H36O9
Composition C (64.27%), H (7.19%), O (28.54%)
Isotope Composition C (64.27%), H (7.19%), O (28.54%)
Donor Sites 0
Donor Count 0
Acceptor Sites 10
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count72
Aliphatic Atom Count 36
Aliphatic Bond Count 38
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 74
Chain Atom Count 26
Chain Bond Count 27
Chiral Center Count 7
Ring Atom Count 10
Ring Bond Count 11
Rotatable Bond Count 12
Stereo Double Bond Count 2
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 1
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 3
Smallest Ring System Size 1

 






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