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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.14
Van der Waals volume 375.95
Polar Surface Area 193.96
Van der Waals Surface Area 561.67
Refractivity 113.86

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ELEMENTAL PROPERTIESExact Mass 472.064
Isotope Formula C22H16O12
Dot Disconnected Formula C22H16O12
Dot Disconnected Isotope Formula C22H16O12
Composition C (55.94%), H (3.41%), O (40.65%)
Isotope Composition C (55.94%), H (3.41%), O (40.65%)
Donor Sites 4
Donor Count 4
Acceptor Sites 14
Acceptor Count 9


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TOPOLOGICAL PROPERTIESAtom Count50
Aliphatic Atom Count 22
Aliphatic Bond Count 24
Aromatic Bond Count 12
Asymmetric Atom Count 0
Bond Count 52
Chain Atom Count 19
Chain Bond Count 19
Chiral Center Count 0
Ring Atom Count 15
Ring Bond Count 17
Rotatable Bond Count 7
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 3

 






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