UCSF

ZINC38574381

Substance Information

In ZINC since Heavy atoms Benign functionality
January 27th, 2010 21 Yes

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.18 -2.68 -82.74 3 9 0 111 296.331 3
Mid Mid (pH 6-8) -2.18 -5.31 -44.5 2 9 -1 107 295.323 3
Mid Mid (pH 6-8) -2.18 -4.23 -34.53 3 9 0 108 296.331 3
Mid Mid (pH 6-8) -1.81 0.67 -111.48 5 9 2 107 298.347 3
Mid Mid (pH 6-8) -1.81 -2.79 -7.22 3 9 0 101 296.331 3
Lo Low (pH 4.5-6) -2.18 -1.72 -105.53 4 9 1 113 297.339 3
Lo Low (pH 4.5-6) -1.81 -0.3 -54.74 4 9 1 105 297.339 3

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.