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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.42
Van der Waals volume 357.02
Polar Surface Area 61.83
Van der Waals Surface Area 546.86
Refractivity 123.49

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ELEMENTAL PROPERTIESExact Mass 402.147
Isotope Formula C25H22O5
Dot Disconnected Formula C25H22O5
Dot Disconnected Isotope Formula C25H22O5
Composition C (74.61%), H (5.51%), O (19.88%)
Isotope Composition C (74.61%), H (5.51%), O (19.88%)
Donor Sites 0
Donor Count 0
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count52
Aliphatic Atom Count 14
Aliphatic Bond Count 17
Aromatic Bond Count 17
Asymmetric Atom Count 2
Bond Count 56
Chain Atom Count 6
Chain Bond Count 7
Chiral Center Count 2
Ring Atom Count 24
Ring Bond Count 27
Rotatable Bond Count 1
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 3
Carbo Ring Count 2
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 2
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 2
Fused Ring Count 4
Hetero Ring Count 3
Heteroaliphatic Ring Count 2
Heteroaromatic Ring Count 1
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 5
Smallest Ring Size 6
Smallest Ring System Size 1

 






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