UCSF

ZINC25356771

Substance Information

In ZINC since Heavy atoms Benign functionality
January 27th, 2009 26 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) 2.12 13.78 -63.05 2 5 1 52 344.442 6
Hi High (pH 8-9.5) 2.12 12.52 -12.47 1 5 0 48 343.434 6
Lo Low (pH 4.5-6) 2.12 14.75 -150.2 4 5 3 55 346.458 6
Lo Low (pH 4.5-6) 2.12 14.26 -102.4 3 5 2 54 345.45 6
Lo Low (pH 4.5-6) 2.12 14.26 -103.45 3 5 2 54 345.45 6

Activity (Go SEA)

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