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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.6
Van der Waals volume 721.88
Polar Surface Area 182.83
Van der Waals Surface Area 1162.97
Refractivity 191.72

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ELEMENTAL PROPERTIESExact Mass 764.435
Isotope Formula C41H64O13
Dot Disconnected Formula C41H64O13
Dot Disconnected Isotope Formula C41H64O13
Composition C (64.38%), H (8.43%), O (27.19%)
Isotope Composition C (64.38%), H (8.43%), O (27.19%)
Donor Sites 5
Donor Count 5
Acceptor Sites 13
Acceptor Count 12


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TOPOLOGICAL PROPERTIESAtom Count118
Aliphatic Atom Count 54
Aliphatic Bond Count 61
Aromatic Bond Count 0
Asymmetric Atom Count 20
Bond Count 125
Chain Atom Count 14
Chain Bond Count 18
Chiral Center Count 20
Ring Atom Count 40
Ring Bond Count 43
Rotatable Bond Count 7
Stereo Double Bond Count 0
Aliphatic Ring Count 8
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 4
Heteroaliphatic Ring Count 4
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 8
Smallest Ring Size 5
Smallest Ring System Size 1

 






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