Table 6.

Shown are results for the solvation free energy and distribution coefficient for SAMPL5_074 in cyclohexane with no water present, 1 water molecule, and 7 water molecules all with 150 cyclohexane molecules and 1 solute molecule. No changes were made for the aqueous phase so the ∆G_hydration is the same for all three calculations. Energy is reported in kcal/mol.

Number Molecules	0 water	1 water	7 water
ΔGhydration		−21.90 ± 0.04
ΔGcyclohexane log Dcyc/wat	−16.77 ± 0.04 −3.76 ± 0.04	−18.05 ± 0.04 −2.82 ± 0.04	−19.54 ± 0.04 −1.73 ± 0.04
experimental log D	−1.9 ± 0.3