Common name
2-(2,3-dichlorophenoxy)acetic acid
IUPAC name
2-(2,3-dichlorophenoxy)acetic acid
SMILES
Clc1cccc(c1Cl)OCC(=O)O
Common name
2-(2,3-dichlorophenoxy)acetic acid
IUPAC name
2-(2,3-dichlorophenoxy)acetic acid
SMILES
Clc1cccc(c1Cl)OCC(=O)O
INCHI
InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3H,4H2,(H,11,12)
FORMULA
C8H6Cl2O3
Common name
2-(2,3-dichlorophenoxy)acetic acid
IUPAC name
2-(2,3-dichlorophenoxy)acetic acid
Molecular weight
221.037
clogP
2.383
clogS
-2.702
Frequency
0.0003
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 |
|---|---|---|---|---|
| FDBD00760 | Ethacrynic acid |
|
Enzyme Inhibitors; Diuretics; Cardiovascular System; High-Ceiling Diuretics; Aryloxyacetic Acid Derivatives; | For the treatment of high blood pressure and edema caused by diseases like congestive heart failure, liver failure, and kidney failure. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gsf_ligand_2_0.mol2 | 1gsf | 1 | -7.15 | C(C(=O)O)Oc1c(Cl)c(Cl)ccc1 | 13 |
| 2gss_ligand_2_0.mol2 | 2gss | 1 | -6.29 | C(C(=O)O)Oc1c(Cl)c(Cl)ccc1 | 13 |
| 3hjo_ligand_2_0.mol2 | 3hjo | 1 | -6.13 | C(C(=O)O)Oc1c(Cl)c(Cl)ccc1 | 13 |
| 11gs_ligand_2_84.mol2 | 11gs | 1 | -6.11 | c1(cccc(c1Cl)Cl)OCC(=O)O | 13 |
| 3dgq_ligand_2_0.mol2 | 3dgq | 1 | -5.83 | O(c1c(Cl)c(Cl)ccc1)CC(=O)O | 13 |
| 3gss_ligand_2_84.mol2 | 3gss | 1 | -5.77 | c1(c(Cl)c(Cl)ccc1)OCC(=O)O | 13 |
| 4i9h_ligand_3_169.mol2 | 4i9h | 0.734694 | -6.53 | C(CO)Oc1ccccc1Cl | 11 |
| 2p4y_ligand_2_18.mol2 | 2p4y | 0.722222 | -7.01 | [C@@H](C)(C(=O)O)Oc1ccc(cc1)Cl | 13 |
| 3hnb_ligand_3_6.mol2 | 3hnb | 0.679245 | -5.61 | C(CO)Oc1ccc(Cl)cc1Cl | 12 |
| 3c6t_ligand_3_33.mol2 | 3c6t | 0.678571 | -7.13 | O(CC(=O)N)c1cc(ccc1)Cl | 12 |
105 ,
11
