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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.1
Van der Waals volume 458.06
Polar Surface Area 104.06
Van der Waals Surface Area 713.33
Refractivity 129.32

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ELEMENTAL PROPERTIESExact Mass 472.283
Isotope Formula C28H40O6
Dot Disconnected Formula C28H40O6
Dot Disconnected Isotope Formula C28H40O6
Composition C (71.16%), H (8.53%), O (20.31%)
Isotope Composition C (71.16%), H (8.53%), O (20.31%)
Donor Sites 3
Donor Count 3
Acceptor Sites 7
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count74
Aliphatic Atom Count 34
Aliphatic Bond Count 38
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 78
Chain Atom Count 11
Chain Bond Count 12
Chiral Center Count 12
Ring Atom Count 23
Ring Bond Count 26
Rotatable Bond Count 2
Stereo Double Bond Count 0
Aliphatic Ring Count 5
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 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 1

 






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