Common name
(2S)-2-phenoxypropanoic acid
IUPAC name
(2S)-2-phenoxypropanoic acid
SMILES
O(c1ccccc1)C(C)C(=O)O
Common name
(2S)-2-phenoxypropanoic acid
IUPAC name
(2S)-2-phenoxypropanoic acid
SMILES
O(c1ccccc1)C(C)C(=O)O
INCHI
InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1
FORMULA
C9H10O3
Common name
(2S)-2-phenoxypropanoic acid
IUPAC name
(2S)-2-phenoxypropanoic acid
Molecular weight
166.174
clogP
1.246
clogS
-1.182
Frequency
0.0034
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01621 | Clinofibrate |
|
; | |
| FDBD02477 | fenthiaprop |
|
Herbicide | Herbicide |
| FDBD02639 | chlorazifop |
|
Herbicide | Herbicide |
| FDBD02641 | clofop |
|
Herbicide | Herbicide |
| FDBD02643 | diclofop |
|
Herbicide | Herbicide |
| FDBD02644 | fenoxaprop |
|
Herbicide | Herbicide |
| FDBD02646 | fluazifop |
|
Herbicide | Herbicide |
| FDBD02648 | haloxyfop |
|
Herbicide | Herbicide |
| FDBD02653 | quizalofop |
|
Herbicide | Herbicide |
| FDBD02655 | trifop |
|
Herbicide | Herbicide |
10 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1uys_ligand_2_0.mol2 | 1uys | 1 | -7.21 | c1(ccccc1)O[C@@H](C(=O)O)C | 12 |
| 2i4j_ligand_2_12.mol2 | 2i4j | 1 | -6.98 | [C@@H](C(=O)O)(C)Oc1ccccc1 | 12 |
| 4g2r_ligand_2_0.mol2 | 4g2r | 1 | -6.97 | c1(ccccc1)O[C@@H](C(=O)O)C | 12 |
| 2i4p_ligand_2_12.mol2 | 2i4p | 1 | -6.96 | c1(ccccc1)O[C@@H](C(=O)O)C | 12 |
| 2i4z_ligand_2_12.mol2 | 2i4z | 1 | -6.95 | [C@H](C(=O)O)(C)Oc1ccccc1 | 12 |
| 4bfy_ligand_2_2.mol2 | 4bfy | 0.914286 | -6.61 | C(C(=O)O)Oc1ccccc1 | 11 |
| 2l1r_ligand_2_0.mol2 | 2l1r | 0.914286 | -6.31 | O(CC(=O)O)c1ccccc1 | 11 |
| 2nnq_ligand_2_6.mol2 | 2nnq | 0.914286 | -6.22 | O(CC(=O)O)c1ccccc1 | 11 |
| 1o49_ligand_2_2.mol2 | 1o49 | 0.914286 | -6.04 | C(C(=O)O)Oc1ccccc1 | 11 |
114 ,
12
