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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.63
Van der Waals volume 617.48
Polar Surface Area 127.07
Van der Waals Surface Area 1019.83
Refractivity 164.25

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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 4
Donor Count 4
Acceptor Sites 9
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count103
Aliphatic Atom Count 45
Aliphatic Bond Count 52
Aromatic Bond Count 0
Asymmetric Atom Count 17
Bond Count 110
Chain Atom Count 15
Chain Bond Count 16
Chiral Center Count 17
Ring Atom Count 30
Ring Bond Count 36
Rotatable Bond Count 4
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 7
Fused Aromatic Ring Count 0
Fused Ring Count 7
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 7
Ring Count 8
Smallest Ring Size 3
Smallest Ring System Size 1

 






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