UCSF

ZINC45658430

Substance Information

In ZINC since Heavy atoms Benign functionality
August 2nd, 2010 13 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) 0.04 3.5 -94.12 4 3 2 35 187.331 3
Hi High (pH 8-9.5) 0.04 -0.48 -40.79 3 3 1 34 186.323 3
Hi High (pH 8-9.5) 0.04 1.09 -30.66 3 3 1 34 186.323 3
Mid Mid (pH 6-8) 0.04 1.55 -116.85 4 3 2 35 187.331 3
Mid Mid (pH 6-8) 0.04 -1.2 -1.11 2 3 0 32 185.315 3
Mid Mid (pH 6-8) 0.04 1.03 -27.91 3 3 1 34 186.323 3
Lo Low (pH 4.5-6) 0.04 1.93 -100.64 4 3 2 35 187.331 3

Activity (Go SEA)

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