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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.8
Van der Waals volume 555.84
Polar Surface Area 147.8
Van der Waals Surface Area 921.86
Refractivity 146.97

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ELEMENTAL PROPERTIESExact Mass 592.288
Isotope Formula C31H44O11
Dot Disconnected Formula C31H44O11
Dot Disconnected Isotope Formula C31H44O11
Composition C (62.82%), H (7.48%), O (29.69%)
Isotope Composition C (62.82%), H (7.48%), O (29.69%)
Donor Sites 1
Donor Count 1
Acceptor Sites 10
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count86
Aliphatic Atom Count 37
Aliphatic Bond Count 40
Aromatic Bond Count 5
Asymmetric Atom Count 8
Bond Count 89
Chain Atom Count 25
Chain Bond Count 26
Chiral Center Count 8
Ring Atom Count 17
Ring Bond Count 19
Rotatable Bond Count 13
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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