UCSF

ZINC12971189

Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2008 17 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) 0.52 4.6 -34.72 4 6 1 87 229.267 4
Hi High (pH 8-9.5) 0.52 4.19 -16.33 3 6 0 86 228.259 4
Hi High (pH 8-9.5) 0.52 4.16 -18.44 3 6 0 86 228.259 4
Mid Mid (pH 6-8) 0.52 4.67 -39.04 4 6 1 87 229.267 4
Mid Mid (pH 6-8) 0.52 4.14 -16.34 3 6 0 86 228.259 4
Mid Mid (pH 6-8) 0.52 4.57 -40.9 4 6 1 87 229.267 4
Lo Low (pH 4.5-6) 0.52 5.54 -171.07 6 6 3 90 231.283 4
Lo Low (pH 4.5-6) 0.52 5.58 -170.25 6 6 3 90 231.283 4
Lo Low (pH 4.5-6) 0.52 5.1 -81.63 5 6 2 89 230.275 4
Lo Low (pH 4.5-6) 0.52 5.09 -90.67 5 6 2 89 230.275 4
Lo Low (pH 4.5-6) 0.52 5.06 -89.18 5 6 2 89 230.275 4

Activity (Go SEA)

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

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