The Refractivity Plugin is able to calculate molar refractivity. This descriptor is strongly related to the volume of the molecules and to London dispersive forces that play crucial part in drug-receptor interactions. Our calculation is based on the atomic method proposed by Viswanadhan et al.
Fig.1 Refractivity Plugin result window with 2D display in MarvinView
Fig. 2 Refractivity Plugin result window with 3D display in MarvinSpace
Different calculation parameters can be set in the Refractivity Options window:
Decimal places: setting the number of decimal places with which the result value is given.
Type: sets the type of the calculation
Increments: displays the increments given by atoms.
Refractivity: calculates the value of the molar refractivity
Increments of hydrogens: displays the increments given by hydrogens.
Display in MarvinSpace: if checked, the result window opens as a 3D MarvinSpace viewer; otherwose it is shown in 2D.
The numbers in brackets refer to the refractivity sum of the implicit hydrogen atoms.
Fig. 3 Refractivity Options window
Viswanadhan, V. N.; Ghose, A. K.; Revankar, G. R.; Robins, R. K., J. Chem. Inf. Comput. Sci. , 1989 , 29 , 163-172; doi