Common name
methyl acetate
IUPAC name
methyl acetate
SMILES
O(C(=O)C)C
Common name
methyl acetate
IUPAC name
methyl acetate
SMILES
O(C(=O)C)C
INCHI
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
FORMULA
C3H6O2
Common name
methyl acetate
IUPAC name
methyl acetate
Molecular weight
74.079
clogP
-0.072
clogS
-0.209
Frequency
0.0151
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02809 | flucetosulfuron |
|
Herbicide | Herbicide |
| FDBD02923 | pefurazoate |
|
Fungicide | Fungicide |
| FDBD02924 | valifenalate |
|
Fungicide | Fungicide |
| FDBD03249 | fenitropan |
|
Fungicide | Fungicide |
44 ,
5
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kot_ligand_frag_3.mol2 | 4kot | 1 | -5.74 | COC(=O)C | 5 |
| 4kox_ligand_frag_1.mol2 | 4kox | 1 | -5.74 | COC(=O)C | 5 |
| 2rin_ligand_frag_2.mol2 | 2rin | 1 | -5.70 | COC(=O)C | 5 |
| 1p6d_ligand_1_6.mol2 | 1p6d | 1 | -5.69 | COC(=O)C | 5 |
| 1p6e_ligand_1_5.mol2 | 1p6e | 1 | -5.62 | COC(=O)C | 5 |
| 4nwc_ligand_frag_4.mol2 | 4nwc | 1 | -5.61 | CC(=O)OC | 5 |
| 2xz5_ligand_frag_2.mol2 | 2xz5 | 1 | -5.60 | COC(=O)C | 5 |
| 3e3c_ligand_1_4.mol2 | 3e3c | 1 | -5.56 | COC(=O)C | 5 |
| 3is9_ligand_1_8.mol2 | 3is9 | 1 | -5.55 | CC(=O)OC | 5 |
139 ,
14
