Common name
5-methoxytetralin-1-one
IUPAC name
5-methoxytetralin-1-one
SMILES
COc1c2c(ccc1)C(=O)CCC2
Common name
5-methoxytetralin-1-one
IUPAC name
5-methoxytetralin-1-one
SMILES
COc1c2c(ccc1)C(=O)CCC2
INCHI
InChI=1S/C11H12O2/c1-13-11-7-3-4-8-9(11)5-2-6-10(8)12/h3-4,7H,2,5-6H2,1H3
FORMULA
C11H12O2
Common name
5-methoxytetralin-1-one
IUPAC name
5-methoxytetralin-1-one
Molecular weight
176.212
clogP
2.995
clogS
-3.066
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01056 | Levobunolol |
|
Sympatholytics; Adrenergic beta-Antagonists; EENT Preparations; Ophthalmologicals; Sensory Organs; Beta Blocking Agents; Antiglaucoma Preparations and Miotics; | For lowering intraocular pressure (IOP) and may be used in patients with chronic open-angle glaucoma or ocular hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1eve_ligand_2_1.mol2 | 1eve | 0.691358 | -7.14 | C[C@@H]1Cc2c(cc(cc2)OC)C1=O | 13 |
| 3h0a_ligand_2_51.mol2 | 3h0a | 0.670455 | -7.46 | c12CCCCc1cccc2OCC(=O)O | 15 |
| 1eve_ligand_3_0.mol2 | 1eve | 0.658824 | -7.06 | C[C@@H]1Cc2c(cc(c(c2)OC)OC)C1=O | 15 |
| 1eve_ligand_2_5.mol2 | 1eve | 0.658537 | -7.10 | C[C@@H]1Cc2c(ccc(c2)OC)C1=O | 13 |
| 3h0a_ligand_1_7.mol2 | 3h0a | 0.652778 | -7.23 | c12CCCCc1cccc2O | 11 |
| 4h3c_ligand.mol2 | 4h3c | 0.633333 | -7.67 | O=C(O)[C@H](O)CC(=O)c1cc(ccc1)OCCCCCCCCCC | 26 |
| 4wx4_ligand_3_22.mol2 | 4wx4 | 0.608108 | -6.41 | C(C)(C)C(=O)c1c(cccc1)OC | 13 |
106 ,
11
