Crystal structure studies, Hirshfeld surface analysis, 3D energy frameworks, computational studies and docking analysis of a 2-(4-nitrophenyl)-2-oxoethyl 2-methoxybenzoate

•3D crystal structure was confirmed by X-ray diffraction method.•Hirshfeld surface analysis and 3D energy frameworks calculations for the compound were carried out.•HOMO - LUMO molecular orbitals and molecular electrostatic potential of the compound were studied.•Intramolecular interaction is validated and visualized by NCIs analysis.•Binding affinity of the ligands with E. coli (1KZN) main protease was evaluated.