UCSF

ZINC53650523

Substance Information

In ZINC since Heavy atoms Benign functionality
November 24th, 2010 19 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) -0.08 5 -46.08 2 5 1 44 267.397 8
Hi High (pH 8-9.5) -0.08 4.09 -43.1 2 5 1 47 267.397 8
Hi High (pH 8-9.5) -0.08 2.64 -7.71 1 5 0 42 266.389 8
Mid Mid (pH 6-8) -0.08 6.42 -121.74 3 5 2 48 268.405 8
Mid Mid (pH 6-8) -0.08 4.56 -85.16 3 5 2 48 268.405 8
Mid Mid (pH 6-8) -0.08 5.47 -94.26 3 5 2 45 268.405 8
Lo Low (pH 4.5-6) -0.08 6.91 -190.73 4 5 3 49 269.413 8

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.