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

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.25
Van der Waals volume 312.93
Polar Surface Area 34.14
Van der Waals Surface Area 500.84
Refractivity 93.61

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ELEMENTAL PROPERTIESExact Mass 312.209
Isotope Formula C21H28O2
Dot Disconnected Formula C21H28O2
Dot Disconnected Isotope Formula C21H28O2
Composition C (80.73%), H (9.03%), O (10.24%)
Isotope Composition C (80.73%), H (9.03%), O (10.24%)
Donor Sites 0
Donor Count 0
Acceptor Sites 4
Acceptor Count 2


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TOPOLOGICAL PROPERTIESAtom Count51
Aliphatic Atom Count 23
Aliphatic Bond Count 26
Aromatic Bond Count 0
Asymmetric Atom Count 5
Bond Count 54
Chain Atom Count 6
Chain Bond Count 6
Chiral Center Count 5
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 0
Stereo Double Bond Count 1
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 4
Carboaliphatic Ring Count 4
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 0
Heteroaliphatic Ring Count 0
Heteroaromatic Ring Count 0
Largest Ring Size 6
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 5
Smallest Ring System Size 4

 






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