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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.22
Van der Waals volume 293.75
Polar Surface Area 79.73
Van der Waals Surface Area 440.64
Refractivity 94.49

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ELEMENTAL PROPERTIESExact Mass 348.111
Isotope Formula C20H16N2O4
Dot Disconnected Formula C20H16N2O4
Dot Disconnected Isotope Formula C20H16N2O4
Composition C (68.96%), H (4.63%), N (8.04%), O (18.37%)
Isotope Composition C (68.96%), H (4.63%), N (8.04%), O (18.37%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count42
Aliphatic Atom Count 10
Aliphatic Bond Count 13
Aromatic Bond Count 17
Asymmetric Atom Count 1
Bond Count 46
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 1
Ring Atom Count 21
Ring Bond Count 25
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 3
Carbo Ring Count 1
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 5
Hetero Ring Count 4
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 2
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 5

 






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