In the present study crystal structure of 3-[Bis-(2 -hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-methyl ]benzonitrile was determined using single crystal X-ray diffracti on. Further the structural features was extrapolate d to molecular docking studies with focal adhesion kinase (FAK) do main using Autodock to study its anticancerous property. The compound exhibited considerable bacterial inhibitio n of lower to moderate concentrations. We conclude that these derivatives can be used in medicine and have enormo us potential as pharmaceutical agents due to their biological activities. The above titled receptor gain function al and structural insights into their mechanism of inhibition and explore its potential as an anticancer agent.