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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.27
Van der Waals volume 298.23
Polar Surface Area 164.75
Van der Waals Surface Area 449.56
Refractivity 83.23

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ELEMENTAL PROPERTIESExact Mass 354.095
Isotope Formula C16H18O9
Dot Disconnected Formula C16H18O9
Dot Disconnected Isotope Formula C16H18O9
Composition C (54.24%), H (5.12%), O (40.64%)
Isotope Composition C (54.24%), H (5.12%), O (40.64%)
Donor Sites 6
Donor Count 6
Acceptor Sites 10
Acceptor Count 8


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TOPOLOGICAL PROPERTIESAtom Count43
Aliphatic Atom Count 19
Aliphatic Bond Count 20
Aromatic Bond Count 6
Asymmetric Atom Count 4
Bond Count 44
Chain Atom Count 13
Chain Bond Count 14
Chiral Center Count 4
Ring Atom Count 12
Ring Bond Count 12
Rotatable Bond Count 5
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 1

 






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