When the direct analysis of the values of the Hirshfeld charges was performed, that is, direct analysis of the charges on the atoms involved in the protonation reaction, it was observed that the most negative values were present in the hydroxyl oxygen and in the methyl substituents and in the fluorine. Considering only the carbons of the benzene ring and oxygen and that there was at least one hit in the protonation site when compared to the experimental protonation site, 69.23% of hits were obtained (01, 02, 03, 05, 06, 08, 09, 10 and 11 compounds).