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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 5.29
Van der Waals volume 343.96
Polar Surface Area 66.76
Van der Waals Surface Area 567.12
Refractivity 97.89

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ELEMENTAL PROPERTIESExact Mass 346.214
Isotope Formula C21H30O4
Dot Disconnected Formula C21H30O4
Dot Disconnected Isotope Formula C21H30O4
Composition C (72.8%), H (8.73%), O (18.47%)
Isotope Composition C (72.8%), H (8.73%), O (18.47%)
Donor Sites 2
Donor Count 2
Acceptor Sites 5
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count55
Aliphatic Atom Count 19
Aliphatic Bond Count 21
Aromatic Bond Count 6
Asymmetric Atom Count 2
Bond Count 57
Chain Atom Count 11
Chain Bond Count 11
Chiral Center Count 2
Ring Atom Count 14
Ring Bond Count 16
Rotatable Bond Count 3
Stereo Double Bond Count 0
Aliphatic Ring Count 2
Aromatic Ring Count 1
Carbo Ring Count 3
Carboaliphatic Ring Count 2
Carboaromatic Ring Count 1
Fused Aliphatic Ring Count 2
Fused Aromatic Ring Count 0
Fused Ring Count 3
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 3
Ring Count 3
Smallest Ring Size 6
Smallest Ring System Size 3

 






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