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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.45
Van der Waals volume 1084.55
Polar Surface Area 386.27
Van der Waals Surface Area 1713.47
Refractivity 280.12

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ELEMENTAL PROPERTIESExact Mass 1186.58
Isotope Formula C58H90O25
Dot Disconnected Formula C58H90O25
Dot Disconnected Isotope Formula C58H90O25
Composition C (58.67%), H (7.64%), O (33.69%)
Isotope Composition C (58.67%), H (7.64%), O (33.69%)
Donor Sites 12
Donor Count 12
Acceptor Sites 25
Acceptor Count 22


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TOPOLOGICAL PROPERTIESAtom Count173
Aliphatic Atom Count 83
Aliphatic Bond Count 92
Aromatic Bond Count 0
Asymmetric Atom Count 29
Bond Count 182
Chain Atom Count 25
Chain Bond Count 25
Chiral Center Count 29
Ring Atom Count 58
Ring Bond Count 67
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 10
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 10
Fused Aromatic Ring Count 0
Fused Ring Count 10
Hetero Ring Count 5
Heteroaliphatic Ring Count 5
Heteroaromatic Ring Count 0
Largest Ring Size 34
Largest Ring System Size 10
Ring Count 10
Smallest Ring Size 6
Smallest Ring System Size 10

 






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