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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.33
Van der Waals volume 431.56
Polar Surface Area 38.69
Van der Waals Surface Area 723.75
Refractivity 119.42

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ELEMENTAL PROPERTIESExact Mass 416.329
Isotope Formula C27H44O3
Dot Disconnected Formula C27H44O3
Dot Disconnected Isotope Formula C27H44O3
Composition C (77.83%), H (10.64%), O (11.52%)
Isotope Composition C (77.83%), H (10.64%), O (11.52%)
Donor Sites 1
Donor Count 1
Acceptor Sites 3
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count74
Aliphatic Atom Count 30
Aliphatic Bond Count 35
Aromatic Bond Count 0
Asymmetric Atom Count 12
Bond Count 79
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 12
Ring Atom Count 25
Ring Bond Count 30
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 6
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 6
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 6

 






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