UCSF

ZINC20996322

Substance Information

In ZINC since Heavy atoms Benign functionality
November 30th, 2008 29 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) 3.15 12.41 -113.17 2 4 2 25 394.607 7
Hi High (pH 8-9.5) 3.15 10.21 -42.15 1 4 1 24 393.599 7
Hi High (pH 8-9.5) 3.15 9.95 -37.67 1 4 1 24 393.599 7
Hi High (pH 8-9.5) 3.15 7.61 -4.49 0 4 0 23 392.591 7
Mid Mid (pH 6-8) 3.15 12.54 -95.77 2 4 2 25 394.607 7
Lo Low (pH 4.5-6) 3.15 12.43 -114.15 2 4 2 25 394.607 7

Activity (Go SEA)

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