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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.68
Van der Waals volume 363.7
Polar Surface Area 99.13
Van der Waals Surface Area 567.09
Refractivity 98.18

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ELEMENTAL PROPERTIESExact Mass 392.184
Isotope Formula C21H28O7
Dot Disconnected Formula C21H28O7
Dot Disconnected Isotope Formula C21H28O7
Composition C (64.27%), H (7.19%), O (28.54%)
Isotope Composition C (64.27%), H (7.19%), O (28.54%)
Donor Sites 1
Donor Count 1
Acceptor Sites 7
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count56
Aliphatic Atom Count 28
Aliphatic Bond Count 30
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 58
Chain Atom Count 15
Chain Bond Count 15
Chiral Center Count 7
Ring Atom Count 13
Ring Bond Count 15
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
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 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 3

 






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