Common name
5-[(2S)-2-hydroxypropoxy]tetralin-1-one
IUPAC name
5-[(2S)-2-hydroxypropoxy]tetralin-1-one
SMILES
CC(O)COc1c2c(ccc1)C(=O)CCC2
Common name
5-[(2S)-2-hydroxypropoxy]tetralin-1-one
IUPAC name
5-[(2S)-2-hydroxypropoxy]tetralin-1-one
SMILES
CC(O)COc1c2c(ccc1)C(=O)CCC2
INCHI
InChI=1S/C13H16O3/c1-9(14)8-16-13-7-3-4-10-11(13)5-2-6-12(10)15/h3-4,7,9,14H,2,5-6,8H2,1H3/t9-/m0/s1
FORMULA
C13H16O3
Common name
5-[(2S)-2-hydroxypropoxy]tetralin-1-one
IUPAC name
5-[(2S)-2-hydroxypropoxy]tetralin-1-one
Molecular weight
220.264
clogP
2.895
clogS
-2.954
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
2
Rotatable Bond
3
| 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 |
|---|---|---|---|---|---|
| 3h0a_ligand_2_51.mol2 | 3h0a | 0.758242 | -7.46 | c12CCCCc1cccc2OCC(=O)O | 15 |
| 4h3c_ligand.mol2 | 4h3c | 0.649485 | -7.67 | O=C(O)[C@H](O)CC(=O)c1cc(ccc1)OCCCCCCCCCC | 26 |
| 1eve_ligand_2_1.mol2 | 1eve | 0.595745 | -7.14 | C[C@@H]1Cc2c(cc(cc2)OC)C1=O | 13 |
| 1eve_ligand_3_0.mol2 | 1eve | 0.571429 | -7.06 | C[C@@H]1Cc2c(cc(c(c2)OC)OC)C1=O | 15 |
| 1eve_ligand_2_5.mol2 | 1eve | 0.568421 | -7.10 | C[C@@H]1Cc2c(ccc(c2)OC)C1=O | 13 |
| 3h0a_ligand_1_7.mol2 | 3h0a | 0.552941 | -7.23 | c12CCCCc1cccc2O | 11 |
105 ,
11
