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

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 2.64
Van der Waals volume 248.11
Polar Surface Area 46.53
Van der Waals Surface Area 382.75
Refractivity 76.9

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ELEMENTAL PROPERTIESExact Mass 258.126
Isotope Formula C16H18O3
Dot Disconnected Formula C16H18O3
Dot Disconnected Isotope Formula C16H18O3
Composition C (74.39%), H (7.02%), O (18.58%)
Isotope Composition C (74.39%), H (7.02%), O (18.58%)
Donor Sites 1
Donor Count 1
Acceptor Sites 4
Acceptor Count 3


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TOPOLOGICAL PROPERTIESAtom Count37
Aliphatic Atom Count 13
Aliphatic Bond Count 14
Aromatic Bond Count 6
Asymmetric Atom Count 1
Bond Count 38
Chain Atom Count 7
Chain Bond Count 8
Chiral Center Count 1
Ring Atom Count 12
Ring Bond Count 12
Rotatable Bond Count 4
Stereo Double Bond Count 1
Aliphatic Ring Count 1
Aromatic Ring Count 1
Carbo Ring Count 2
Carboaliphatic Ring Count 1
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 1
Ring Count 2
Smallest Ring Size 6
Smallest Ring System Size 1

 






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