2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid (570) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.165
Number of clusters	30
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1254
ΔG_strain (kcal/mol)	0.3429

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2668	0	1.787
2	1621	0.2950	3.2501
3	1500	0.3410	2.6829
4	1495	0.3429	1.6315
5	1007	0.5769	4.1412
6	906	0.6395	3.9414
7	449	1.0553	4.4967

3D View