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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP -0.95
Van der Waals volume 671.85
Polar Surface Area 324.44
Van der Waals Surface Area 1032.46
Refractivity 180.82

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ELEMENTAL PROPERTIESExact Mass 786.258
Isotope Formula C35H46O20
Dot Disconnected Formula C35H46O20
Dot Disconnected Isotope Formula C35H46O20
Composition C (53.43%), H (5.89%), O (40.67%)
Isotope Composition C (53.43%), H (5.89%), O (40.67%)
Donor Sites 12
Donor Count 12
Acceptor Sites 20
Acceptor Count 19


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TOPOLOGICAL PROPERTIESAtom Count101
Aliphatic Atom Count 43
Aliphatic Bond Count 47
Aromatic Bond Count 12
Asymmetric Atom Count 15
Bond Count 105
Chain Atom Count 25
Chain Bond Count 29
Chiral Center Count 15
Ring Atom Count 30
Ring Bond Count 30
Rotatable Bond Count 14
Stereo Double Bond Count 1
Aliphatic Ring Count 3
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 5
Smallest Ring Size 6
Smallest Ring System Size 1

 






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