Structural, spectral inspection, electronic properties in different solvents, Fukui functions, 6-acetyl-2H-1,4-benzoxazin-3(4H)-one – Multiple sclerosis and auto immune disorders therapeutics

•Spectroscopic (FT-IR, FT-Raman) analysis has been carried out.•Electronic properties (NLO, HOMO-LUMO, UV and MEP) have been analyzed.•NBO analysis and Fukui functions have been examined.•Using Multiwavefunction, properties ELF and LOL have been studied.•Pharmacological assessment has been done by docking and drug likeness.