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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 1.86
Van der Waals volume 324.41
Polar Surface Area 70.06
Van der Waals Surface Area 521.96
Refractivity 89.3

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ELEMENTAL PROPERTIESExact Mass 332.199
Isotope Formula C20H28O4
Dot Disconnected Formula C20H28O4
Dot Disconnected Isotope Formula C20H28O4
Composition C (72.26%), H (8.49%), O (19.25%)
Isotope Composition C (72.26%), H (8.49%), O (19.25%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count52
Aliphatic Atom Count 24
Aliphatic Bond Count 27
Aromatic Bond Count 0
Asymmetric Atom Count 7
Bond Count 55
Chain Atom Count 9
Chain Bond Count 9
Chiral Center Count 7
Ring Atom Count 15
Ring Bond Count 18
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 3
Smallest Ring System Size 4

 






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