| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 25 | No |
Popular Name: 3-[(4-phenoxyanilino)methylene]-2-benzofuran-1(3H)-one 3-[(4-phenoxyanilino)methylene]-…
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CAS Number: 338751-66-9
| 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) | 4.86 | 11.13 | -16.69 | 0 | 4 | 0 | 48 | 329.355 | 4 | ↓ |
| Mid Mid (pH 6-8) | 4.86 | 10.71 | -10.45 | 0 | 4 | 0 | 48 | 329.355 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 5.50 | 11.7 | -13.92 | 1 | 4 | 0 | 59 | 329.355 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| melting_point | 203 - 205 | KeyOrganics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AMPC-6-B | Beta-lactamase (cluster #6 Of 6), Bacterial | Bacteria | 5000 | 0.30 | Binding ≤ 10μM |
| AMPH-2-B | Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial | Bacteria | 5000 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 5000 | 0.30 | Binding ≤ 10μM |
| AMPH_ECOLI | P0AD70 | Penicillin-binding Protein AmpH, Ecoli | 5000 | 0.30 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.