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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.08
Van der Waals volume 228.03
Polar Surface Area 63.6
Van der Waals Surface Area 349.02
Refractivity 70.55

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ELEMENTAL PROPERTIESExact Mass 258.089
Isotope Formula C15H14O4
Dot Disconnected Formula C15H14O4
Dot Disconnected Isotope Formula C15H14O4
Composition C (69.76%), H (5.46%), O (24.78%)
Isotope Composition C (69.76%), H (5.46%), O (24.78%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count33
Aliphatic Atom Count 13
Aliphatic Bond Count 15
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 35
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 1
Ring Atom Count 14
Ring Bond Count 16
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 3

 






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