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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.18
Van der Waals volume 329.38
Polar Surface Area 46.53
Van der Waals Surface Area 508.93
Refractivity 97.99

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ELEMENTAL PROPERTIESExact Mass 326.188
Isotope Formula C21H26O3
Dot Disconnected Formula C21H26O3
Dot Disconnected Isotope Formula C21H26O3
Composition C (77.27%), H (8.03%), O (14.7%)
Isotope Composition C (77.27%), H (8.03%), O (14.7%)
Donor Sites 1
Donor Count 1
Acceptor Sites 3
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count50
Aliphatic Atom Count 24
Aliphatic Bond Count 24
Aromatic Bond Count 0
Asymmetric Atom Count 2
Bond Count 50
Chain Atom Count 19
Chain Bond Count 19
Chiral Center Count 2
Ring Atom Count 5
Ring Bond Count 5
Rotatable Bond Count 13
Stereo Double Bond Count 0
Aliphatic Ring Count 1
Aromatic Ring Count 0
Carbo Ring Count 0
Carboaliphatic Ring Count 0
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 0
Fused Aromatic Ring Count 0
Fused Ring Count 0
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 5
Largest Ring System Size 1
Ring Count 1
Smallest Ring Size 5
Smallest Ring System Size 1

 






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