Volume No. 6 Issue No.: 3A Page No.: 727-732 Jan-Mar 12

 

QSAR MODELING OF PHENOL DERIVATIVES USING 3D MoRSE DESCRIPTORS AND EIGEN VALUES

 

Arun K Sikarwar1 and Sameer Dixit*2

1. Department of Chemistry, Govt. Home Science P. G. College Hoshangabad, Madhya Paradesh (INDIA)
2. Department of Chemistry, M. J. P. Govt. Polytechnic College Khandwa, Madhya Paradesh (INDIA)

 

Received on : November 25, 2011

 

ABSTRACT

 

The eigen value for distance metrics (Ev) and 3D MoRSE Descriptors have been used for proposing a series of QSAR models, which can be used for estimating physico-chemical properties of phenol derivatives. This paper examines the correlation of molecular modeling technique parameters and the physico-chemical properties of phenol derivatives. The physical properties of phenol derivatives used are Partition Coefficient (LogP), Molar Refractivity (MR), Polarizability (α). The results obtained that 3D MoRSE Descriptors is better in modeling the properties of phenol derivatives.

 

Keywords : QSAR, 3D MoRSE Descriptors, Eigen Values, LogP, Molar Refractivity (MR) Polarizability, Topological indices

 

 

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