UCSF

ZINC20120616

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 20 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) 3.19 5.65 -1.99 1 3 0 24 276.424 5
Mid Mid (pH 6-8) 3.19 6.81 -39.11 2 3 1 29 277.432 5
Lo Low (pH 4.5-6) 3.19 7.51 -31.83 2 3 1 26 277.432 5
Lo Low (pH 4.5-6) 3.19 8.67 -118.38 3 3 2 30 278.44 5

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

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