UCSF

ZINC20523895

Substance Information

In ZINC since Heavy atoms Benign functionality
November 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) 1.68 8.45 -78.7 3 3 2 21 241.423 6
Hi High (pH 8-9.5) 1.68 6.31 -28.62 2 3 1 20 240.415 6
Mid Mid (pH 6-8) 1.68 3.85 -34.08 2 3 1 23 240.415 6
Mid Mid (pH 6-8) 1.68 6.22 -98.16 3 3 2 24 241.423 6
Mid Mid (pH 6-8) 1.68 6.01 -109.79 3 3 2 24 241.423 6
Lo Low (pH 4.5-6) 1.68 8.54 -190.43 4 3 3 25 242.431 6

Activity (Go SEA)

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