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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.81
Van der Waals volume 333.11
Polar Surface Area 117.73
Van der Waals Surface Area 525.73
Refractivity 89.74

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ELEMENTAL PROPERTIESExact Mass 382.126
Isotope Formula C18H22O9
Dot Disconnected Formula C18H22O9
Dot Disconnected Isotope Formula C18H22O9
Composition C (56.54%), H (5.8%), O (37.66%)
Isotope Composition C (56.54%), H (5.8%), O (37.66%)
Donor Sites 0
Donor Count 0
Acceptor Sites 9
Acceptor Count 5


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TOPOLOGICAL PROPERTIESAtom Count49
Aliphatic Atom Count 27
Aliphatic Bond Count 28
Aromatic Bond Count 0
Asymmetric Atom Count 6
Bond Count 50
Chain Atom Count 18
Chain Bond Count 19
Chiral Center Count 6
Ring Atom Count 9
Ring Bond Count 9
Rotatable Bond Count 10
Stereo Double Bond Count 1
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 6
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 3
Smallest Ring System Size 1

 






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