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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.26
Van der Waals volume 622.74
Polar Surface Area 122.55
Van der Waals Surface Area 1010.43
Refractivity 191.42

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ELEMENTAL PROPERTIESExact Mass 684.305
Isotope Formula C39H44N2O9
Dot Disconnected Formula C39H44N2O9
Dot Disconnected Isotope Formula C39H44N2O9
Composition C (68.4%), H (6.48%), N (4.09%), O (21.03%)
Isotope Composition C (68.4%), H (6.48%), N (4.09%), O (21.03%)
Donor Sites 3
Donor Count 3
Acceptor Sites 10
Acceptor Count 10


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TOPOLOGICAL PROPERTIESAtom Count94
Aliphatic Atom Count 26
Aliphatic Bond Count 32
Aromatic Bond Count 24
Asymmetric Atom Count 2
Bond Count 100
Chain Atom Count 17
Chain Bond Count 19
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.