NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.36
Van der Waals volume 335.67
Polar Surface Area 96.22
Van der Waals Surface Area 515.64
Refractivity 101.06

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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 3
Donor Count 3
Acceptor Sites 7
Acceptor Count 6


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TOPOLOGICAL PROPERTIESAtom Count49
Aliphatic Atom Count 15
Aliphatic Bond Count 17
Aromatic Bond Count 12
Asymmetric Atom Count 1
Bond Count 51
Chain Atom Count 11
Chain Bond Count 12
Chiral Center Count 1
Ring Atom Count 16
Ring Bond Count 17
Rotatable Bond Count 4
Stereo Double Bond Count 0
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 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 1

 






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