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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 3.57
Van der Waals volume 282.26
Polar Surface Area 47.92
Van der Waals Surface Area 438.42
Refractivity 90.99

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ELEMENTAL PROPERTIESExact Mass 322.121
Isotope Formula C20H18O4
Dot Disconnected Formula C20H18O4
Dot Disconnected Isotope Formula C20H18O4
Composition C (74.52%), H (5.63%), O (19.85%)
Isotope Composition C (74.52%), H (5.63%), O (19.85%)
Donor Sites 1
Donor Count 1
Acceptor Sites 4
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count42
Aliphatic Atom Count 12
Aliphatic Bond Count 16
Aromatic Bond Count 12
Asymmetric Atom Count 2
Bond Count 46
Chain Atom Count 3
Chain Bond Count 3
Chiral Center Count 2
Ring Atom Count 21
Ring Bond Count 25
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 3
Aromatic Ring Count 2
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 5
Hetero Ring Count 3
Heteroaliphatic Ring Count 3
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 5
Ring Count 5
Smallest Ring Size 5
Smallest Ring System Size 5

 






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