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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.27
Van der Waals volume 805.18
Polar Surface Area 273.06
Van der Waals Surface Area 1262.78
Refractivity 219.42

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ELEMENTAL PROPERTIESExact Mass 924.316
Isotope Formula C45H52N2O19
Dot Disconnected Formula C45H52N2O19
Dot Disconnected Isotope Formula C45H52N2O19
Composition C (58.44%), H (5.67%), N (3.03%), O (32.87%)
Isotope Composition C (58.44%), H (5.67%), N (3.03%), O (32.87%)
Donor Sites 1
Donor Count 1
Acceptor Sites 21
Acceptor Count 12


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TOPOLOGICAL PROPERTIESAtom Count118
Aliphatic Atom Count 54
Aliphatic Bond Count 59
Aromatic Bond Count 12
Asymmetric Atom Count 13
Bond Count 123
Chain Atom Count 35
Chain Bond Count 36
Chiral Center Count 13
Ring Atom Count 31
Ring Bond Count 35
Rotatable Bond Count 15
Stereo Double Bond Count 1
Aliphatic Ring Count 4
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 4
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 2
Largest Ring Size 14
Largest Ring System Size 5
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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