2-[[3-(trifluoromethyl)phenyl]amino] benzoic acid (FLF) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.035
Number of clusters	32
Number of clusters representing 95%	4

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	0.8141
ΔG_strain (kcal/mol)	0.0957

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2973	0	1.6999
2	2529	0.0957	0.5874
3	2456	0.1131	1.8893
4	1731	0.3202	0.7189

3D View