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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -5.38
Van der Waals volume 448.75
Polar Surface Area 249.38
Van der Waals Surface Area 661.96
Refractivity 149.71

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ELEMENTAL PROPERTIESExact Mass 550.143
Isotope Formula C24H26N2O13
Dot Disconnected Formula C24H26N2O13
Dot Disconnected Isotope Formula C24H26N2O13
Composition C (52.37%), H (4.76%), N (5.09%), O (37.78%)
Isotope Composition C (52.37%), H (4.76%), N (5.09%), O (37.78%)
Donor Sites 8
Donor Count 8
Acceptor Sites 18
Acceptor Count 14


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TOPOLOGICAL PROPERTIESAtom Count65
Aliphatic Atom Count 33
Aliphatic Bond Count 36
Aromatic Bond Count 6
Asymmetric Atom Count 7
Bond Count 68
Chain Atom Count 18
Chain Bond Count 20
Chiral Center Count 7
Ring Atom Count 21
Ring Bond Count 22
Rotatable Bond Count 7
Stereo Double Bond Count 2
Aliphatic Ring Count 3
Aromatic Ring Count 1
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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