Finally, the values obtained were averaged, weighted by their relative abundance in gas phase, calculated from their Gibbs free energies, and the logarithm of the average was obtained. The error bars correspond to the inter-quartile range for the non-weighted logP of all the employed conformers. box with either water or 25 % hydrated octanol . A set of 11 simulations were performed with equally spaced points from 0 to 1, where fragment-solvent interactions were scaled down from full (𝜆 = 0) to zero (𝜆 = 1). A stochastic integrator [122] was applied and each simulation was minimized with 10,000 deep descent steps followed by a 50 ns production run. A soft-core potential was applied with the parameters of 𝛼 = 0.5 and p = 1. The free energy was then calculated using the Multistate Bennett Acceptance Ratio (MBAR) .