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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.22
Van der Waals volume 301.93
Polar Surface Area 36.92
Van der Waals Surface Area 500.13
Refractivity 90.23

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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 0
Donor Count 0
Acceptor Sites 4
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count46
Aliphatic Atom Count 12
Aliphatic Bond Count 15
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 49
Chain Atom Count 6
Chain Bond Count 7
Chiral Center Count 2
Ring Atom Count 18
Ring Bond Count 20
Rotatable Bond Count 5
Stereo Double Bond Count 0
Aliphatic Ring Count 2
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 4
Hetero Ring Count 2
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 2
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 2

 






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