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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 6.45
Van der Waals volume 632.12
Polar Surface Area 133.52
Van der Waals Surface Area 1071.12
Refractivity 169.94

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ELEMENTAL PROPERTIESExact Mass 610.444
Isotope Formula C35H62O8
Dot Disconnected Formula C35H62O8
Dot Disconnected Isotope Formula C35H62O8
Composition C (68.82%), H (10.23%), O (20.95%)
Isotope Composition C (68.82%), H (10.23%), O (20.95%)
Donor Sites 4
Donor Count 4
Acceptor Sites 9
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count105
Aliphatic Atom Count 43
Aliphatic Bond Count 44
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 106
Chain Atom Count 33
Chain Bond Count 34
Chiral Center Count 7
Ring Atom Count 10
Ring Bond Count 10
Rotatable Bond Count 26
Stereo Double Bond Count 0
Aliphatic Ring Count 2
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 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 5
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 5
Smallest Ring System Size 1

 






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