Common name
3-(4-chlorophenyl)propanoic acid
IUPAC name
3-(4-chlorophenyl)propanoic acid
SMILES
C(CC(=O)O)c1ccc(cc1)Cl
Common name
3-(4-chlorophenyl)propanoic acid
IUPAC name
3-(4-chlorophenyl)propanoic acid
SMILES
C(CC(=O)O)c1ccc(cc1)Cl
INCHI
InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
FORMULA
C9H9ClO2
Common name
3-(4-chlorophenyl)propanoic acid
IUPAC name
3-(4-chlorophenyl)propanoic acid
Molecular weight
184.620
clogP
2.519
clogS
-2.591
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 |
|---|---|---|---|---|
| FDBD00070 | Baclofen |
|
Muscle Relaxants, Central; Neuromuscular Agents; Muscle Relaxants, Skeletal; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; GABA-B Receptor Agonists; | For the alleviation of signs and symptoms of spasticity resulting from multiple sclerosis, particularly for the relief of flexor spasms and concomitant pain, clonus, and muscular rigidity. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gv1_ligand_3_1.mol2 | 4gv1 | 0.833333 | -6.02 | Clc1ccc(cc1)CCCO | 11 |
| 2ay4_ligand.mol2 | 2ay4 | 0.790698 | -7.85 | C(C(=O)O)Cc1ccc(cc1)C | 13 |
| 3ia6_ligand_3_21.mol2 | 3ia6 | 0.790698 | -7.37 | Cc1ccc(cc1)CCC(=O)O | 12 |
| 2q8s_ligand_3_21.mol2 | 2q8s | 0.790698 | -7.26 | Cc1ccc(CCC(=O)O)cc1 | 12 |
| 4qfl_ligand_2_5.mol2 | 4qfl | 0.785714 | -7.39 | C(CC(=O)O)c1ccccc1 | 11 |
| 1ahx_ligand.mol2 | 1ahx | 0.785714 | -7.35 | C(=O)(O)CCc1ccccc1 | 12 |
| 1iy7_ligand_2_0.mol2 | 1iy7 | 0.785714 | -7.35 | C(C(=O)O)Cc1ccccc1 | 11 |
101 ,
11
