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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.78
Van der Waals volume 300.7
Polar Surface Area 72.83
Van der Waals Surface Area 463.69
Refractivity 94.34

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ELEMENTAL PROPERTIESExact Mass 338.115
Isotope Formula C20H18O5
Dot Disconnected Formula C20H18O5
Dot Disconnected Isotope Formula C20H18O5
Composition C (70.99%), H (5.36%), O (23.64%)
Isotope Composition C (70.99%), H (5.36%), O (23.64%)
Donor Sites 1
Donor Count 1
Acceptor Sites 7
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count43
Aliphatic Atom Count 13
Aliphatic Bond Count 15
Aromatic Bond Count 12
Asymmetric Atom Count 1
Bond Count 45
Chain Atom Count 9
Chain Bond Count 10
Chiral Center Count 1
Ring Atom Count 16
Ring Bond Count 17
Rotatable Bond Count 4
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 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.