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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 7.3
Van der Waals volume 662.98
Polar Surface Area 125.68
Van der Waals Surface Area 1120.92
Refractivity 178.07

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ELEMENTAL PROPERTIESExact Mass 638.476
Isotope Formula C37H66O8
Dot Disconnected Formula C37H66O8
Dot Disconnected Isotope Formula C37H66O8
Composition C (69.55%), H (10.41%), O (20.03%)
Isotope Composition C (69.55%), H (10.41%), O (20.03%)
Donor Sites 4
Donor Count 4
Acceptor Sites 8
Acceptor Count 7


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TOPOLOGICAL PROPERTIESAtom Count111
Aliphatic Atom Count 45
Aliphatic Bond Count 47
Aromatic Bond Count 0
Asymmetric Atom Count 9
Bond Count 113
Chain Atom Count 30
Chain Bond Count 32
Chiral Center Count 9
Ring Atom Count 15
Ring Bond Count 15
Rotatable Bond Count 25
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.