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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.73
Van der Waals volume 519.09
Polar Surface Area 69.92
Van der Waals Surface Area 857.56
Refractivity 144.29

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ELEMENTAL PROPERTIESExact Mass 488.387
Isotope Formula C31H52O4
Dot Disconnected Formula C31H52O4
Dot Disconnected Isotope Formula C31H52O4
Composition C (76.18%), H (10.72%), O (13.09%)
Isotope Composition C (76.18%), H (10.72%), O (13.09%)
Donor Sites 3
Donor Count 3
Acceptor Sites 4
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count87
Aliphatic Atom Count 35
Aliphatic Bond Count 38
Aromatic Bond Count 0
Asymmetric Atom Count 11
Bond Count 90
Chain Atom Count 18
Chain Bond Count 18
Chiral Center Count 11
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 6
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 4

 






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