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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.45
Van der Waals volume 574.11
Polar Surface Area 126.79
Van der Waals Surface Area 903.12
Refractivity 170.72

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ELEMENTAL PROPERTIESExact Mass 628.278
Isotope Formula C36H40N2O8
Dot Disconnected Formula C36H40N2O8
Dot Disconnected Isotope Formula C36H40N2O8
Composition C (68.77%), H (6.41%), N (4.46%), O (20.36%)
Isotope Composition C (68.77%), H (6.41%), N (4.46%), O (20.36%)
Donor Sites 3
Donor Count 3
Acceptor Sites 10
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count86
Aliphatic Atom Count 28
Aliphatic Bond Count 33
Aromatic Bond Count 18
Asymmetric Atom Count 6
Bond Count 91
Chain Atom Count 17
Chain Bond Count 20
Chiral Center Count 6
Ring Atom Count 29
Ring Bond Count 31
Rotatable Bond Count 8
Stereo Double Bond Count 1
Aliphatic Ring Count 3
Aromatic Ring Count 3
Carbo Ring Count 4
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 3
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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