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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 8.87
Van der Waals volume 609.06
Polar Surface Area 85.22
Van der Waals Surface Area 1040.08
Refractivity 165.83

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ELEMENTAL PROPERTIESExact Mass 578.455
Isotope Formula C35H62O6
Dot Disconnected Formula C35H62O6
Dot Disconnected Isotope Formula C35H62O6
Composition C (72.62%), H (10.8%), O (16.58%)
Isotope Composition C (72.62%), H (10.8%), O (16.58%)
Donor Sites 2
Donor Count 2
Acceptor Sites 6
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count103
Aliphatic Atom Count 41
Aliphatic Bond Count 43
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 105
Chain Atom Count 26
Chain Bond Count 28
Chiral Center Count 7
Ring Atom Count 15
Ring Bond Count 15
Rotatable Bond Count 23
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 0
Carbo Ring Count 0
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 0
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 5
Largest Ring System Size 1
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 1

 






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