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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.05
Van der Waals volume 625.1
Polar Surface Area 156.91
Van der Waals Surface Area 1000.87
Refractivity 167.83

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ELEMENTAL PROPERTIESExact Mass 634.408
Isotope Formula C36H58O9
Dot Disconnected Formula C36H58O9
Dot Disconnected Isotope Formula C36H58O9
Composition C (68.11%), H (9.21%), O (22.68%)
Isotope Composition C (68.11%), H (9.21%), O (22.68%)
Donor Sites 6
Donor Count 6
Acceptor Sites 9
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count103
Aliphatic Atom Count 45
Aliphatic Bond Count 50
Aromatic Bond Count 0
Asymmetric Atom Count 14
Bond Count 108
Chain Atom Count 17
Chain Bond Count 18
Chiral Center Count 14
Ring Atom Count 28
Ring Bond Count 32
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 6
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 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 6
Smallest Ring Size 6
Smallest Ring System Size 1

 






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