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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.54
Van der Waals volume 615.24
Polar Surface Area 102.32
Van der Waals Surface Area 999.21
Refractivity 189.43

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ELEMENTAL PROPERTIESExact Mass 668.31
Isotope Formula C39H44N2O8
Dot Disconnected Formula C39H44N2O8
Dot Disconnected Isotope Formula C39H44N2O8
Composition C (70.04%), H (6.63%), N (4.19%), O (19.14%)
Isotope Composition C (70.04%), H (6.63%), N (4.19%), O (19.14%)
Donor Sites 2
Donor Count 2
Acceptor Sites 9
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count93
Aliphatic Atom Count 25
Aliphatic Bond Count 31
Aromatic Bond Count 24
Asymmetric Atom Count 2
Bond Count 99
Chain Atom Count 16
Chain Bond Count 18
Chiral Center Count 2
Ring Atom Count 33
Ring Bond Count 37
Rotatable Bond Count 9
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 4
Carbo Ring Count 5
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 4
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 6
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 7
Smallest Ring Size 6
Smallest Ring System Size 1

 






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