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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.97
Van der Waals volume 572.29
Polar Surface Area 171.83
Van der Waals Surface Area 913.08
Refractivity 161.98

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ELEMENTAL PROPERTIESExact Mass 654.231
Isotope Formula C34H38O13
Dot Disconnected Formula C34H38O13
Dot Disconnected Isotope Formula C34H38O13
Composition C (62.38%), H (5.85%), O (31.77%)
Isotope Composition C (62.38%), H (5.85%), O (31.77%)
Donor Sites 4
Donor Count 4
Acceptor Sites 13
Acceptor Count 12


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TOPOLOGICAL PROPERTIESAtom Count85
Aliphatic Atom Count 29
Aliphatic Bond Count 34
Aromatic Bond Count 18
Asymmetric Atom Count 9
Bond Count 90
Chain Atom Count 17
Chain Bond Count 20
Chiral Center Count 9
Ring Atom Count 30
Ring Bond Count 32
Rotatable Bond Count 11
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 3
Carbo Ring Count 4
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 3
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 6
Smallest Ring Size 5
Smallest Ring System Size 1

 






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