NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -3.21
Van der Waals volume 858.19
Polar Surface Area 391.2
Van der Waals Surface Area 1285.75
Refractivity 233.49

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ELEMENTAL PROPERTIESExact Mass 976.379
Isotope Formula C44H64O24
Dot Disconnected Formula C44H64O24
Dot Disconnected Isotope Formula C44H64O24
Composition C (54.09%), H (6.6%), O (39.3%)
Isotope Composition C (54.09%), H (6.6%), O (39.3%)
Donor Sites 14
Donor Count 14
Acceptor Sites 24
Acceptor Count 22


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TOPOLOGICAL PROPERTIESAtom Count132
Aliphatic Atom Count 68
Aliphatic Bond Count 71
Aromatic Bond Count 0
Asymmetric Atom Count 20
Bond Count 135
Chain Atom Count 44
Chain Bond Count 47
Chiral Center Count 20
Ring Atom Count 24
Ring Bond Count 24
Rotatable Bond Count 20
Stereo Double Bond Count 7
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 0
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 4
Smallest Ring Size 6
Smallest Ring System Size 1

 






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