On 3-Methyl-4-Nitrophenol, X-ray crystallographic, FT-IR, FT-Raman, UV-Vis, DFT, MEP, and Molecular docking investigations are carried out (3M4NP). Docking tests using small molecules (3M4NP) with protein of relevance found because it is a strong molecule that attaches to arange of Human apolipoprotein C-II in dodecyl phosphocholine (PDB ID: 1SOH) protein. MEP assists the interactions between proteins and ligands. Molecular simulation Process are used to establish the optimized shape of the 3M4NP molecule. Spectral interpretation confirmed the existence of functional groups in 3M4NP crystal, which showed good agreement when compared to DFT simulations. UV analysis used to determine the transmittance of the formed crystal.