UCSF

ZINC40440159

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 30 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) -0.51 6.16 -71.17 2 7 2 63 417.55 6
Hi High (pH 8-9.5) 3.08 5.61 -10.96 0 7 0 58 415.534 7
Mid Mid (pH 6-8) 3.08 7.98 -44.8 1 7 1 60 416.542 7
Mid Mid (pH 6-8) -0.51 6.06 -78.97 2 7 2 63 417.55 6
Mid Mid (pH 6-8) -0.51 3.81 -28.89 1 7 1 61 416.542 6

Activity (Go SEA)

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

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