Electrotopological indices

Topological indices are used to describe some components of connectivity. A more complete description is afforded by unidimensional codes (linear line notations) such as SMILES. Connectivity plus explicit attention to valence electrons is afforded by the electrotopological indices... 

Subramanian and Kitchen [44] Abraham [1] Lipophilicity, hydrogen-bonding, and electrotopological indices Solubility, excess molar refraction, polarizability, hydrogen-bond acidity/basicity, and McGowan volume... 

Six different weighting schemes are proposed (1) the unweighted case u (yvi = 1 i —, n, where A is the number of atoms for each compound), (2) atomic mass m, (3) the - van der Waals volume v, (4) the Sanderson - atomic electronegativity e, (5) the - atomic polarizability p and (6) the - electrotopological state indices of Kier and Hall 5. All the weights are also scaled with respect to the carbon atom, and their values are shown in Table W-5 moreover, as all the weights must be positive, the electrotopological indices are scaled thus ... 

Electrotopological indices have been used to predict permeability, computationally (Table 16-3). The electrotopological descriptors are not always easily comprehended, even though they can be attributed to describe hydropho-bicity, hydrophilicity, and size. Other typical 2D generated descriptors are related to dispersion forces, polarizability, solute molar volume, and hydrogen bonding acidity and basicity [44-47]. Descriptors such as log Poct/log Doct,... 

Caco-2 Papp Electrotopological indices PLS 0.91 9 8 Norinder and Osterberg, J. Pharm. Sci., 2001,1976-1085... 

Wj are various weighting factors (such as atomic masses, van der Waals volumes, electronegativities, polarizabilities, and electrotopological indices) ... 

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