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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.58
Van der Waals volume 878.27
Polar Surface Area 304.21
Van der Waals Surface Area 1389.76
Refractivity 227.21

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ELEMENTAL PROPERTIESExact Mass 944.498
Isotope Formula C47H76O19
Dot Disconnected Formula C47H76O19
Dot Disconnected Isotope Formula C47H76O19
Composition C (59.73%), H (8.11%), O (32.16%)
Isotope Composition C (59.73%), H (8.11%), O (32.16%)
Donor Sites 11
Donor Count 11
Acceptor Sites 19
Acceptor Count 18


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TOPOLOGICAL PROPERTIESAtom Count142
Aliphatic Atom Count 66
Aliphatic Bond Count 73
Aromatic Bond Count 0
Asymmetric Atom Count 25
Bond Count 149
Chain Atom Count 26
Chain Bond Count 29
Chiral Center Count 25
Ring Atom Count 40
Ring Bond Count 44
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 6
Smallest Ring System Size 1

 






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