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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.3
Van der Waals volume 521.08
Polar Surface Area 141.36
Van der Waals Surface Area 793.4
Refractivity 154.7

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ELEMENTAL PROPERTIESExact Mass 542.288
Isotope Formula C31H42O8
Dot Disconnected Formula C31H42O8
Dot Disconnected Isotope Formula C31H42O8
Composition C (68.61%), H (7.8%), O (23.59%)
Isotope Composition C (68.61%), H (7.8%), O (23.59%)
Donor Sites 4
Donor Count 4
Acceptor Sites 10
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count81
Aliphatic Atom Count 39
Aliphatic Bond Count 40
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 82
Chain Atom Count 29
Chain Bond Count 29
Chiral Center Count 7
Ring Atom Count 10
Ring Bond Count 11
Rotatable Bond Count 12
Stereo Double Bond Count 4
Aliphatic Ring Count 2
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 2

 






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