Common name
(2S)-3,3-dimethylbutane-1,2-diol
IUPAC name
(2S)-3,3-dimethylbutane-1,2-diol
SMILES
OC[C@@H](O)C(C)(C)C
Common name
(2S)-3,3-dimethylbutane-1,2-diol
IUPAC name
(2S)-3,3-dimethylbutane-1,2-diol
SMILES
OC[C@@H](O)C(C)(C)C
INCHI
InChI=1S/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3/t5-/m1/s1
FORMULA
C6H14O2
Common name
(2S)-3,3-dimethylbutane-1,2-diol
IUPAC name
(2S)-3,3-dimethylbutane-1,2-diol
Molecular weight
118.174
clogP
0.281
clogS
-0.342
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03078 | triadimenol |
|
Fungicide | Fungicide |
| FDBD03231 | bitertanol |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fhi_ligand_3_164.mol2 | 4fhi | 1 | -6.66 | C(C)(C)(C)[C@@H](O)CO | 8 |
| 4fhh_ligand_3_164.mol2 | 4fhh | 1 | -6.61 | OC[C@@H](O)C(C)(C)C | 8 |
| 3ioe_ligand_3_16.mol2 | 3ioe | 1 | -5.91 | C(O)[C@@H](CC)O | 6 |
| 3d91_ligand_3_550.mol2 | 3d91 | 1 | -5.86 | CC[C@H](CO)O | 6 |
| 1epq_ligand_3_405.mol2 | 1epq | 1 | -5.84 | [C@H](O)(CO)CC | 6 |
| 1f74_ligand_3_37.mol2 | 1f74 | 1 | -5.80 | [C@H](O)(CO)CC | 6 |
| 1hrn_ligand_3_409.mol2 | 1hrn | 1 | -5.78 | C(O)[C@H](O)CC | 6 |
| 1bil_ligand_3_488.mol2 | 1bil | 1 | -5.77 | C(O)[C@H](O)CC | 6 |
354 ,
36
