Quantifying the hydrogen-bond propensity of drugs and its relationship with Lipinski's rule of five
Mambatta Haritha, Manikandan Sreerag, Cherumuttathu H. Suresh
Abstract
Molecular electrostatic potential (MESP) topology data of chemical motifs in drugs provide prediction on their hydrogen bond propensity with H 2 O. The hydrogen bond propensity shows correlation with Lipinski's Ro5 parameters.
Topics & Concepts
ChemistryLipinski's rule of fiveHydrogen bondOrganic chemistryBiochemistryGeneIn silicoMoleculeChemical Thermodynamics and Molecular StructureCrystallography and molecular interactionsChemical Reaction Mechanisms