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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 0.77
Van der Waals volume 239.5
Polar Surface Area 71.59
Van der Waals Surface Area 382.31
Refractivity 66.24

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ELEMENTAL PROPERTIESExact Mass 278.115
Isotope Formula C15H18O5
Dot Disconnected Formula C15H18O5
Dot Disconnected Isotope Formula C15H18O5
Composition C (64.74%), H (6.52%), O (28.74%)
Isotope Composition C (64.74%), H (6.52%), O (28.74%)
Donor Sites 1
Donor Count 1
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count38
Aliphatic Atom Count 20
Aliphatic Bond Count 24
Aromatic Bond Count 0
Asymmetric Atom Count 8
Bond Count 42
Chain Atom Count 5
Chain Bond Count 5
Chiral Center Count 8
Ring Atom Count 15
Ring Bond Count 19
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 5
Aromatic Ring Count 0
Carbo Ring Count 2
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 5
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 7
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 3
Smallest Ring System Size 5

 






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