Common name
3,3-dimethyl-2H-1-benzofuran-5-ol
IUPAC name
3,3-dimethyl-2H-1-benzofuran-5-ol
SMILES
Oc1cc2c(cc1)OCC2(C)C
Common name
3,3-dimethyl-2H-1-benzofuran-5-ol
IUPAC name
3,3-dimethyl-2H-1-benzofuran-5-ol
SMILES
Oc1cc2c(cc1)OCC2(C)C
INCHI
InChI=1S/C10H12O2/c1-10(2)6-12-9-4-3-7(11)5-8(9)10/h3-5,11H,6H2,1-2H3
FORMULA
C10H12O2
Common name
3,3-dimethyl-2H-1-benzofuran-5-ol
IUPAC name
3,3-dimethyl-2H-1-benzofuran-5-ol
Molecular weight
164.201
clogP
2.480
clogS
-2.413
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
29.46
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02473 | benfuresate |
|
Herbicide | Herbicide |
| FDBD02474 | ethofumesate |
|
Herbicide | Herbicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4phu_ligand_1_9.mol2 | 4phu | 0.674699 | -7.80 | C(C(=O)O)[C@H]1c2ccccc2OC1 | 13 |
| 2fm0_ligand_5_127.mol2 | 2fm0 | 0.542857 | -7.54 | O(C1CC1)c1c(O)ccc(CC)c1 | 13 |
| 2fm5_ligand_5_127.mol2 | 2fm5 | 0.542857 | -7.50 | c1(c(cc(cc1)CC)OC1CC1)O | 13 |
| 2v10_ligand_5_2376.mol2 | 2v10 | 0.53125 | -6.83 | C(c1cc(ccc1)OCC)C | 11 |
| 2v0z_ligand_5_5441.mol2 | 2v0z | 0.53125 | -6.77 | CCc1cc(OCC)ccc1 | 11 |
100 ,
11
