Ethyl [(1r,3ar,4ar,6r,8ar,9s,9as)-9-{(e)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate (VPX) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.075
Number of clusters	48
Number of clusters representing 95%	7

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0881
ΔG_strain (kcal/mol)	0.3702

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2975	0	1.1899
2	2118	0.2012	2.0403
3	1592	0.3702	1.1731
4	1002	0.6444	2.5301
5	992	0.6503	2.5332
6	563	0.9858	1.7681
7	242	1.4858	1.8159

3D View