Common name
(2S)-2-(2,4-dichloro-3-methylphenoxy)propanamide
IUPAC name
(2S)-2-(2,4-dichloro-3-methylphenoxy)propanamide
SMILES
O(c1c(c(C)c(cc1)Cl)Cl)[C@@H](C)C(=O)N
Common name
(2S)-2-(2,4-dichloro-3-methylphenoxy)propanamide
IUPAC name
(2S)-2-(2,4-dichloro-3-methylphenoxy)propanamide
SMILES
O(c1c(c(C)c(cc1)Cl)Cl)[C@@H](C)C(=O)N
INCHI
InChI=1S/C10H11Cl2NO2/c1-5-7(11)3-4-8(9(5)12)15-6(2)10(13)14/h3-4,6H,1-2H3,(H2,13,14)/t6-/m0/s1
FORMULA
C10H11Cl2NO2
Common name
(2S)-2-(2,4-dichloro-3-methylphenoxy)propanamide
IUPAC name
(2S)-2-(2,4-dichloro-3-methylphenoxy)propanamide
Molecular weight
248.106
clogP
2.817
clogS
-3.486
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
52.32
Number of Rings
1
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2p4y_ligand_3_28.mol2 | 2p4y | 0.695652 | -7.28 | [C@@H](C)(C(=O)O)Oc1cc(c(cc1)Cl)C | 14 |
| 1ta6_ligand_4_121.mol2 | 1ta6 | 0.685714 | -6.96 | C(=O)(N)COc1c(C)cc(cc1)Cl | 13 |
| 4wk7_ligand_3_7.mol2 | 4wk7 | 0.68254 | -7.14 | c1cc(ccc1OCC(=O)N)Cl | 12 |
| 1ta6_ligand_3_80.mol2 | 1ta6 | 0.68254 | -6.74 | O(CC(=O)N)c1ccc(cc1)Cl | 12 |
| 2qe5_ligand_3_2.mol2 | 2qe5 | 0.68254 | -6.66 | c1(ccc(cc1)Cl)OCC(=O)N | 12 |
| 2vip_ligand_3_34.mol2 | 2vip | 0.634921 | -6.90 | C([NH3+])COc1c(cccc1Cl)Cl | 12 |
| 4wk7_ligand_4_4.mol2 | 4wk7 | 0.623188 | -7.28 | c1cc(ccc1OCC(=O)NC)Cl | 13 |
| 4bfz_ligand_4_0.mol2 | 4bfz | 0.623188 | -6.86 | O(c1cccc(c1)C)CC(=O)NC | 13 |
100 ,
11
