7.7 Molecule information

VEGA ZZ can calculate many information about the input molecule: 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.

Information about the molecule

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 the Calculate button or select the Calculate item from the File menu. The results can be saved (File -> Save As) or copied to another application (Edit -> Copy and Edit -> Copy All).