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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -2.17
Van der Waals volume 679.19
Polar Surface Area 271.34
Van der Waals Surface Area 1071.29
Refractivity 176.86

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ELEMENTAL PROPERTIESExact Mass 770.3
Isotope Formula C36H50O18
Dot Disconnected Formula C36H50O18
Dot Disconnected Isotope Formula C36H50O18
Composition C (56.1%), H (6.54%), O (37.36%)
Isotope Composition C (56.1%), H (6.54%), O (37.36%)
Donor Sites 6
Donor Count 6
Acceptor Sites 19
Acceptor Count 14


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TOPOLOGICAL PROPERTIESAtom Count104
Aliphatic Atom Count 54
Aliphatic Bond Count 59
Aromatic Bond Count 0
Asymmetric Atom Count 17
Bond Count 109
Chain Atom Count 29
Chain Bond Count 30
Chiral Center Count 17
Ring Atom Count 25
Ring Bond Count 29
Rotatable Bond Count 12
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
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 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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