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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.77
Van der Waals volume 249.45
Polar Surface Area 110.13
Van der Waals Surface Area 343.61
Refractivity 80.71

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ELEMENTAL PROPERTIESExact Mass 314.043
Isotope Formula C16H10O7
Dot Disconnected Formula C16H10O7
Dot Disconnected Isotope Formula C16H10O7
Composition C (61.15%), H (3.21%), O (35.64%)
Isotope Composition C (61.15%), H (3.21%), O (35.64%)
Donor Sites 2
Donor Count 2
Acceptor Sites 10
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count33
Aliphatic Atom Count 13
Aliphatic Bond Count 14
Aromatic Bond Count 11
Asymmetric Atom Count 0
Bond Count 35
Chain Atom Count 7
Chain Bond Count 8
Chiral Center Count 0
Ring Atom Count 16
Ring Bond Count 17
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 1
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.