Common name
(S)-3-hydroxy-1-phenylbutan-1-one
IUPAC name
(S)-3-hydroxy-1-phenylbutan-1-one
SMILES
C[C@@H](CC(=O)c1ccccc1)O
Common name
(S)-3-hydroxy-1-phenylbutan-1-one
IUPAC name
(S)-3-hydroxy-1-phenylbutan-1-one
SMILES
C[C@@H](CC(=O)c1ccccc1)O
INCHI
InChI=1S/C10H12O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m0/s1
FORMULA
C10H12O2
Common name
(S)-3-hydroxy-1-phenylbutan-1-one
IUPAC name
(S)-3-hydroxy-1-phenylbutan-1-one
Molecular weight
164.201
clogP
2.060
clogS
-1.845
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02967 | aureofungin |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2viy_ligand_4_506.mol2 | 2viy | 0.763158 | -7.52 | C[C@@H](O)CCc1ccccc1 | 11 |
| 2b8l_ligand_4_128.mol2 | 2b8l | 0.763158 | -7.51 | C[C@@H](O)CCc1ccccc1 | 11 |
| 2xfi_ligand_4_205.mol2 | 2xfi | 0.763158 | -7.49 | c1(ccccc1)CC[C@@H](C)O | 11 |
| 2b8v_ligand_4_91.mol2 | 2b8v | 0.763158 | -7.46 | c1ccccc1CC[C@H](O)C | 11 |
| 4oc6_ligand_4_1380.mol2 | 4oc6 | 0.763158 | -7.14 | c1(ccccc1)CC[C@@H](O)C | 11 |
214 ,
22
