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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.56
Van der Waals volume 514.34
Polar Surface Area 128.59
Van der Waals Surface Area 793.87
Refractivity 146.63

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ELEMENTAL PROPERTIESExact Mass 554.252
Isotope Formula C31H38O9
Dot Disconnected Formula C31H38O9
Dot Disconnected Isotope Formula C31H38O9
Composition C (67.13%), H (6.91%), O (25.96%)
Isotope Composition C (67.13%), H (6.91%), O (25.96%)
Donor Sites 2
Donor Count 2
Acceptor Sites 9
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count78
Aliphatic Atom Count 34
Aliphatic Bond Count 37
Aromatic Bond Count 6
Asymmetric Atom Count 8
Bond Count 81
Chain Atom Count 21
Chain Bond Count 22
Chiral Center Count 8
Ring Atom Count 19
Ring Bond Count 21
Rotatable Bond Count 10
Stereo Double Bond Count 1
Aliphatic Ring Count 3
Aromatic Ring Count 1
Carbo Ring Count 3
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 1
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 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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