UCSF

ZINC42580572

Substance Information

In ZINC since Heavy atoms Benign functionality
April 30th, 2010 18 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) 1.41 3.51 -116.15 4 3 2 35 253.434 5
Hi High (pH 8-9.5) 1.41 2.39 -0.83 2 3 0 32 251.418 5
Hi High (pH 8-9.5) 1.41 2.5 -43.16 3 3 1 34 252.426 5
Hi High (pH 8-9.5) 1.41 4.65 -30.41 3 3 1 34 252.426 5
Mid Mid (pH 6-8) 1.41 5.66 -95.19 4 3 2 35 253.434 5
Mid Mid (pH 6-8) 1.41 4.93 -109.92 4 3 2 35 253.434 5
Lo Low (pH 4.5-6) 1.41 5.96 -211.24 5 3 3 37 254.442 5

Activity (Go SEA)

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