Common name
methyl N-[2-(hydroxymethyl)phenyl]carbamate
IUPAC name
methyl N-[2-(hydroxymethyl)phenyl]carbamate
SMILES
COC(=O)Nc1c(cccc1)CO
Common name
methyl N-[2-(hydroxymethyl)phenyl]carbamate
IUPAC name
methyl N-[2-(hydroxymethyl)phenyl]carbamate
SMILES
COC(=O)Nc1c(cccc1)CO
INCHI
InChI=1S/C9H11NO3/c1-13-9(12)10-8-5-3-2-4-7(8)6-11/h2-5,11H,6H2,1H3,(H,10,12)
FORMULA
C9H11NO3
Common name
methyl N-[2-(hydroxymethyl)phenyl]carbamate
IUPAC name
methyl N-[2-(hydroxymethyl)phenyl]carbamate
Molecular weight
181.189
clogP
0.779
clogS
-1.749
Frequency
0.0010
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
58.56
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02985 | pyraclostrobin |
|
Fungicide | Fungicide |
| FDBD02986 | pyrametostrobin |
|
Fungicide | Fungicide |
| FDBD02987 | triclopyricarb |
|
Fungicide | Fungicide |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r1y_ligand_3_136.mol2 | 4r1y | 0.688525 | -7.33 | COC(=O)Nc1cc(ccc1)C | 12 |
| 4r1y_ligand_4_370.mol2 | 4r1y | 0.671875 | -7.59 | C(OC(=O)Nc1cc(C)ccc1)C | 13 |
| 4r1y_ligand_3_144.mol2 | 4r1y | 0.644068 | -7.27 | C(OC(=O)Nc1ccccc1)C | 12 |
| 4r1y_ligand_2_31.mol2 | 4r1y | 0.642857 | -7.01 | COC(=O)Nc1ccccc1 | 11 |
| 4x6o_ligand_1_9.mol2 | 4x6o | 0.642857 | -6.38 | c1ccc(cc1)NC(=O)OC | 11 |
| 4y8x_ligand_1_7.mol2 | 4y8x | 0.642857 | -6.38 | c1cccc(c1)NC(=O)OC | 11 |
| 4y8y_ligand_1_0.mol2 | 4y8y | 0.642857 | -6.37 | c1(ccccc1)NC(=O)OC | 11 |
| 4crd_ligand_1_3.mol2 | 4crd | 0.642857 | -6.29 | c1cc(ccc1)NC(=O)OC | 11 |
| 4x8v_ligand_1_5.mol2 | 4x8v | 0.642857 | -5.64 | c1cc(ccc1)NC(=O)OC | 11 |
| 3asx_ligand_3_0.mol2 | 3asx | 0.602941 | -6.50 | N(C=O)(c1ccc(Cl)cc1CO)C | 13 |
110 ,
12
