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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.5
Van der Waals volume 502.03
Polar Surface Area 108.36
Van der Waals Surface Area 798.92
Refractivity 137.78

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ELEMENTAL PROPERTIESExact Mass 518.288
Isotope Formula C29H42O8
Dot Disconnected Formula C29H42O8
Dot Disconnected Isotope Formula C29H42O8
Composition C (67.16%), H (8.16%), O (24.68%)
Isotope Composition C (67.16%), H (8.16%), O (24.68%)
Donor Sites 1
Donor Count 1
Acceptor Sites 8
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count79
Aliphatic Atom Count 37
Aliphatic Bond Count 39
Aromatic Bond Count 0
Asymmetric Atom Count 9
Bond Count 81
Chain Atom Count 24
Chain Bond Count 24
Chiral Center Count 9
Ring Atom Count 13
Ring Bond Count 15
Rotatable Bond Count 11
Stereo Double Bond Count 1
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 3

 






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