NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase
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CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.51
Van der Waals volume 304.86
Polar Surface Area 47.92
Van der Waals Surface Area 492.34
Refractivity 94.85

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ELEMENTAL PROPERTIESExact Mass 326.152
Isotope Formula C20H22O4
Dot Disconnected Formula C20H22O4
Dot Disconnected Isotope Formula C20H22O4
Composition C (73.6%), H (6.79%), O (19.61%)
Isotope Composition C (73.6%), H (6.79%), O (19.61%)
Donor Sites 1
Donor Count 1
Acceptor Sites 4
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count46
Aliphatic Atom Count 12
Aliphatic Bond Count 14
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 48
Chain Atom Count 9
Chain Bond Count 10
Chiral Center Count 2
Ring Atom Count 15
Ring Bond Count 16
Rotatable Bond Count 4
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 2
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 3
Smallest Ring Size 5
Smallest Ring System Size 1

 






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