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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.11
Van der Waals volume 573.19
Polar Surface Area 223.29
Van der Waals Surface Area 900.99
Refractivity 157.37

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ELEMENTAL PROPERTIESExact Mass 652.237
Isotope Formula C31H40O15
Dot Disconnected Formula C31H40O15
Dot Disconnected Isotope Formula C31H40O15
Composition C (57.05%), H (6.18%), O (36.77%)
Isotope Composition C (57.05%), H (6.18%), O (36.77%)
Donor Sites 7
Donor Count 7
Acceptor Sites 15
Acceptor Count 14


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TOPOLOGICAL PROPERTIESAtom Count86
Aliphatic Atom Count 34
Aliphatic Bond Count 37
Aromatic Bond Count 12
Asymmetric Atom Count 10
Bond Count 89
Chain Atom Count 22
Chain Bond Count 25
Chiral Center Count 10
Ring Atom Count 24
Ring Bond Count 24
Rotatable Bond Count 13
Stereo Double Bond Count 1
Aliphatic Ring Count 2
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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