Project Summary 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID

ΔG with respect to bioactive conformation

B3LYP level
ΔG_dist (kcal/mol)	0.8904
ΔG_strain (kcal/mol)	0.0064

M06 level
ΔG_dist (kcal/mol)	1.0939
ΔG_strain (kcal/mol)	0.3715

Conformations Table

Cluster	RMSd	RMSdvsMM	ΔG _B3LYP	ΔG _M06
1	1.6704	0.1368	0.1411	0.1091
2	0.1657	0.1929	0	0.3765
3	0.1717	0.7749	0.0023	0.3695
4	2.4228	0.2119	0.1785	0
5	1.5088	0.1377	0.0454	0.4221

3D View

Bioactive Conformational Ensemble Energies

4-[3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid (156) Summary