Common name
(2S)-2-hydroxy-3-phenyl-propanoic acid
IUPAC name
(2S)-2-hydroxy-3-phenyl-propanoic acid
SMILES
c1(ccccc1)CC(C(=O)O)O
Common name
(2S)-2-hydroxy-3-phenyl-propanoic acid
IUPAC name
(2S)-2-hydroxy-3-phenyl-propanoic acid
SMILES
c1(ccccc1)CC(C(=O)O)O
INCHI
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
FORMULA
C9H10O3
Common name
(2S)-2-hydroxy-3-phenyl-propanoic acid
IUPAC name
(2S)-2-hydroxy-3-phenyl-propanoic acid
Molecular weight
166.174
clogP
1.097
clogS
-0.884
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
57.53
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01411 | Ambrisentan |
|
Antihypertensive Agents; Cardiovascular System; Antihypertensives for Pulmonary Arterial Hypertension; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | Ambrisentan is indicated for treatment of idiopathic (‘primary |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ctc_ligand.mol2 | 2ctc | 1 | -7.50 | C(=O)(O)[C@@H](O)Cc1ccccc1 | 13 |
| 8cpa_ligand_3_103.mol2 | 8cpa | 1 | -7.28 | [C@@H](C(=O)O)(Cc1ccccc1)O | 12 |
| 6cpa_ligand_3_0.mol2 | 6cpa | 1 | -7.25 | C(c1ccccc1)[C@@H](C(=O)O)O | 12 |
| 1i7g_ligand_3_0.mol2 | 1i7g | 1 | -7.21 | c1(ccccc1)C[C@@H](C(=O)O)O | 12 |
| 7cpa_ligand_3_269.mol2 | 7cpa | 1 | -7.21 | O[C@H](C(=O)O)Cc1ccccc1 | 12 |
| 1i7i_ligand_3_0.mol2 | 1i7i | 1 | -7.16 | [C@H](C(=O)O)(O)Cc1ccccc1 | 12 |
| 1nyx_ligand_3_1.mol2 | 1nyx | 1 | -7.08 | c1(ccccc1)C[C@@H](C(=O)O)O | 12 |
| 4qfl_ligand_2_5.mol2 | 4qfl | 0.868421 | -7.39 | C(CC(=O)O)c1ccccc1 | 11 |
| 1ahx_ligand.mol2 | 1ahx | 0.868421 | -7.35 | C(=O)(O)CCc1ccccc1 | 12 |
| 1iy7_ligand_2_0.mol2 | 1iy7 | 0.868421 | -7.35 | C(C(=O)O)Cc1ccccc1 | 11 |
100 ,
11
