[(3s)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid (2YB) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.135
Number of clusters	33
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0941
ΔG_strain (kcal/mol)	0.0555

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1731	0	1.6198
	2	1576	0.0555	1.5305
	3	1362	0.1419	2.5241
	4	1278	0.1796	4.1385
	5	862	0.4128	2.9164
	6	652	0.5782	2.1117
	7	621	0.6070	2.9719
	8	496	0.7401	3.815
	9	486	0.7522	3.0138
	10	420	0.8386	2.3445

3D View

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