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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.93
Van der Waals volume 277.67
Polar Surface Area 66.38
Van der Waals Surface Area 442.72
Refractivity 78.85

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ELEMENTAL PROPERTIESExact Mass 320.126
Isotope Formula C17H20O6
Dot Disconnected Formula C17H20O6
Dot Disconnected Isotope Formula C17H20O6
Composition C (63.74%), H (6.29%), O (29.97%)
Isotope Composition C (63.74%), H (6.29%), O (29.97%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count43
Aliphatic Atom Count 17
Aliphatic Bond Count 21
Aromatic Bond Count 6
Asymmetric Atom Count 6
Bond Count 47
Chain Atom Count 3
Chain Bond Count 3
Chiral Center Count 6
Ring Atom Count 20
Ring Bond Count 24
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 3
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
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.