UCSF

ZINC25445358

Substance Information

In ZINC since Heavy atoms Benign functionality
January 29th, 2009 31 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) 3.78 7.45 -29.89 2 8 0 110 460.581 8
Hi High (pH 8-9.5) 3.78 7.52 -67.52 1 8 -1 112 459.573 8
Hi High (pH 8-9.5) 3.85 6.54 -57.23 1 8 -1 117 459.573 8
Hi High (pH 8-9.5) 3.85 6.61 -112.8 0 8 -2 119 458.565 8

Activity (Go SEA)

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