UCSF

ZINC14015141

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 34 Yes

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

Find On: PubMed — Wikipedia — Google

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) 4.65 14.02 -15.89 0 5 0 78 460.57 5 ↓
Mid Mid (pH 6-8) 5.82 14.13 -124.37 0 5 -2 89 458.554 5 ↓
Mid Mid (pH 6-8) 5.82 13.21 -54.77 1 5 -1 87 459.562 5 ↓
Mid Mid (pH 6-8) 5.24 14.4 -47.87 0 5 -1 84 459.562 5 ↓

Activity (Go SEA)

Rings

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

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