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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.6
Van der Waals volume 373.95
Polar Surface Area 206.6
Van der Waals Surface Area 555
Refractivity 109.71

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ELEMENTAL PROPERTIESExact Mass 464.095
Isotope Formula C21H20O12
Dot Disconnected Formula C21H20O12
Dot Disconnected Isotope Formula C21H20O12
Composition C (54.31%), H (4.34%), O (41.34%)
Isotope Composition C (54.31%), H (4.34%), O (41.34%)
Donor Sites 8
Donor Count 8
Acceptor Sites 13
Acceptor Count 12


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TOPOLOGICAL PROPERTIESAtom Count53
Aliphatic Atom Count 17
Aliphatic Bond Count 19
Aromatic Bond Count 17
Asymmetric Atom Count 5
Bond Count 56
Chain Atom Count 11
Chain Bond Count 13
Chiral Center Count 5
Ring Atom Count 22
Ring Bond Count 23
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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