Common name
methyl 2,2-dimethylpropanoate
IUPAC name
methyl 2,2-dimethylpropanoate
SMILES
C(C)(C)(C)C(=O)OC
Common name
methyl 2,2-dimethylpropanoate
IUPAC name
methyl 2,2-dimethylpropanoate
SMILES
C(C)(C)(C)C(=O)OC
INCHI
InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3
FORMULA
C6H12O2
Common name
methyl 2,2-dimethylpropanoate
IUPAC name
methyl 2,2-dimethylpropanoate
Molecular weight
116.158
clogP
0.753
clogS
-1.112
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00582 | Adefovir Dipivoxil |
|
Antiviral Agents; Reverse Transcriptase Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Nucleoside and Nucleotide Reverse Transcriptase Inhibitors; | For the treatment of chronic hepatitis B in adults with evidence of active viral replication and either evidence of persistent elevations in serum aminotransferases (ALT or AST) or histologically active disease. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1sqq_ligand_frag_0.mol2 | 1sqq | 1 | -5.98 | CCC(=O)OC | 6 |
| 1sqb_ligand_frag_3.mol2 | 1sqb | 1 | -5.95 | CCC(=O)OC | 6 |
| 4nwc_ligand_1_3.mol2 | 4nwc | 1 | -5.86 | CCC(=O)OC | 6 |
| 1p6d_ligand_2_75.mol2 | 1p6d | 1 | -5.85 | COC(=O)CC | 6 |
| 4djp_ligand_1_1.mol2 | 4djp | 1 | -5.84 | C(C)(C(=O)OC)C | 7 |
| 3is9_ligand_2_35.mol2 | 3is9 | 1 | -5.78 | CCC(=O)OC | 6 |
| 1p6e_ligand_2_55.mol2 | 1p6e | 1 | -5.76 | COC(=O)CC | 6 |
| 3e3c_ligand_2_22.mol2 | 3e3c | 1 | -5.76 | CCC(=O)OC | 6 |
| 4wn5_ligand_2_133.mol2 | 4wn5 | 1 | -5.73 | CCC(=O)OC | 6 |
| 4tnw_ligand_2_60.mol2 | 4tnw | 1 | -5.72 | CCC(=O)OC | 6 |
121 ,
13
