UCSF

ZINC17887548

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2008 30 Yes

Popular Name: 2-[(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(4-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione 2-[(2-hydroxy-4,4-dimethyl-6-oxo…

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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) 2.26 9.5 -29.92 1 6 0 98 414.498 4 ↓
Mid Mid (pH 6-8) 2.84 8.67 -44.9 1 6 -1 104 413.49 4 ↓
Mid Mid (pH 6-8) 3.43 7.98 -115.62 1 6 -2 110 412.482 4 ↓
Mid Mid (pH 6-8) 3.43 7.45 -43.62 2 6 -1 107 413.49 4 ↓
Mid Mid (pH 6-8) 3.43 6.79 -40.64 2 6 -1 107 413.49 4 ↓
Lo Low (pH 4.5-6) 2.84 9.04 -47.1 1 6 -1 104 413.49 4 ↓

Activity (Go SEA)

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