7.7 Molecule information

VEGA ZZ can calculate many information about the molecule in the current workspace: total number of atoms, number of heavy atoms, number of residues, number of contained molecules, number of water molecules, molecular weight, coordinates of geometric center, coordinates of mass center, approximate dimensions, total charge (calculated using the atomic charges), dipole, surface area, surface diameter, volume, volume diameter, ovality, Crippen's logP (A.K. Ghose, A. Pritchett , G.M. Crippen, "Atomic Physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships III: Modelling Hydrophobic Interactions", J. Comput. Chem., Vol. 9, 80-90 (1988)) and lipole, Broto's logP (P. Broto, G. Moreau, C. Vandycke , "Molecular Structure: perception, autocorrelation descriptor and SAR studies", Eur. J. Med. Chem.,  Vol. 19, 71-78 (1984)) and lipole, Virtual logP, polypeptidic charge, amino acidic or nucleotidic composition.

Selecting View Information from the main menu, the VEGA ZZ shows a dialog box in which it's possible to set the probe radius for surface calculations and the maximum number of allowed atoms for time-expensive calculations (e.g. volume, surfaces, Virtual logP, etc). To perform all calculations, you must click Calculate button or select Calculate item from File menu.

7.7.1 The menu bar

The menu bar functions are summarized in the following table:

WARNING:

Any change to the probe radius field has effects on surface calculations only and not on the volume.