Common name
propane-1,3-diol
IUPAC name
propane-1,3-diol
SMILES
C(O)CCO
Common name
propane-1,3-diol
IUPAC name
propane-1,3-diol
SMILES
C(O)CCO
INCHI
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
FORMULA
C3H8O2
Common name
propane-1,3-diol
IUPAC name
propane-1,3-diol
Molecular weight
76.094
clogP
-0.373
clogS
0.185
Frequency
0.0045
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
0
Rotatable Bond
2
13 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bex_ligand_2_0.mol2 | 3bex | 1 | -6.22 | C(C)(C)(CO)CO | 7 |
| 3c2u_ligand_2_24.mol2 | 3c2u | 1 | -5.95 | C(CO)CO | 5 |
| 3c2u_ligand_2_30.mol2 | 3c2u | 1 | -5.76 | C(CO)CO | 5 |
| 2q6b_ligand_2_30.mol2 | 2q6b | 1 | -5.72 | C(CO)CO | 5 |
| 3cdb_ligand_2_45.mol2 | 3cdb | 1 | -5.72 | C(CO)CO | 5 |
| 2q6c_ligand_2_30.mol2 | 2q6c | 1 | -5.71 | C(O)CCO | 5 |
| 3cct_ligand_2_35.mol2 | 3cct | 1 | -5.71 | C(CO)CO | 5 |
| 3cda_ligand_2_47.mol2 | 3cda | 1 | -5.71 | C(CO)CO | 5 |
| 3cd5_ligand_2_26.mol2 | 3cd5 | 1 | -5.70 | C(O)CCO | 5 |
1036 ,
104
