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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.51
Van der Waals volume 852.07
Polar Surface Area 254.52
Van der Waals Surface Area 1349.56
Refractivity 87.36

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ELEMENTAL PROPERTIESExact Mass 896.513
Isotope Formula C47H76O16
Dot Disconnected Formula C47H76O16
Dot Disconnected Isotope Formula C47H76O16
Composition C (62.93%), H (8.54%), O (28.54%)
Isotope Composition C (62.93%), H (8.54%), O (28.54%)
Donor Sites 9
Donor Count 9
Acceptor Sites 16
Acceptor Count 15


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TOPOLOGICAL PROPERTIESAtom Count139
Aliphatic Atom Count 63
Aliphatic Bond Count 70
Aromatic Bond Count 0
Asymmetric Atom Count 24
Bond Count 146
Chain Atom Count 24
Chain Bond Count 27
Chiral Center Count 24
Ring Atom Count 39
Ring Bond Count 43
Rotatable Bond Count 9
Stereo Double Bond Count 0
Aliphatic Ring Count 8
Aromatic Ring Count 0
Carbo Ring Count 5
Carboaliphatic Ring Count 5
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 8
Smallest Ring Size 5
Smallest Ring System Size 1

 






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