The calculations proceeded by first obtaining a daylight SMILES for each of the 148 molecules from Pubchem [59]. We then generated 3-D structures from the SMILES using Open Babel 2.3.2 . Open Babel was then used to perform a systematic conformational search to identify the lowest energy conformer, followed by geometry optimization. The conformational search and geometry optimization were conducted using the General Amber Force Field with Gasteiger partial charges . The final structures were then further refined by performing a geometry optimization in vacuum using QChem 5.1.2 at the M06-2X/cc-pVDZ level of theory/basis set . This final structure was then used for all of the solvation free energy calculations.