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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.52
Van der Waals volume 330.05
Polar Surface Area 63.22
Van der Waals Surface Area 541.41
Refractivity 97.44

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ELEMENTAL PROPERTIESExact Mass 370.142
Isotope Formula C21H22O6
Dot Disconnected Formula C21H22O6
Dot Disconnected Isotope Formula C21H22O6
Composition C (68.1%), H (5.99%), O (25.92%)
Isotope Composition C (68.1%), H (5.99%), O (25.92%)
Donor Sites 0
Donor Count 0
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count49
Aliphatic Atom Count 15
Aliphatic Bond Count 18
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 52
Chain Atom Count 7
Chain Bond Count 9
Chiral Center Count 2
Ring Atom Count 20
Ring Bond Count 21
Rotatable Bond Count 6
Stereo Double Bond Count 0
Aliphatic Ring Count 2
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 2
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 1

 






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