Common name
(S)-3,6-dihydro-2H-pyran-2-carboxylic acid
IUPAC name
(S)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES
C1[C@H](OCC=C1)C(=O)O
Common name
(S)-3,6-dihydro-2H-pyran-2-carboxylic acid
IUPAC name
(S)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES
C1[C@H](OCC=C1)C(=O)O
INCHI
1S/C6H8O3/c7-6(8)5-3-1-2-4-9-5/h1-2,5H,3-4H2,(H,7,8)/t5-/m0/s1
FORMULA
C6H8O3
Common name
(S)-3,6-dihydro-2H-pyran-2-carboxylic acid
IUPAC name
(S)-3,6-dihydro-2H-pyran-2-carboxylic acid
Molecular weight
128.126
clogP
0.376
clogS
0.356
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02968 | blasticidin-S |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mwx_ligand_frag_0.mol2 | 4mwx | 0.686567 | -5.96 | C(=O)(O)[C@H]1C=CCCO1 | 9 |
| 3bpc_ligand_frag_6.mol2 | 3bpc | 0.686567 | -5.12 | [C@@H]1(C=CCCO1)C(=O)O | 9 |
| 2r1w_ligand.mol2 | 2r1w | 0.639535 | -4.93 | O[C@]1(C(=O)O)C=CC[C@H](O1)[C@H](O)CO | 15 |
| 4rcf_ligand_frag_2.mol2 | 4rcf | 0.610169 | -5.74 | C1COCC=C1 | 6 |
| 4wtu_ligand_frag_0.mol2 | 4wtu | 0.610169 | -5.71 | C1OCCC=C1 | 6 |
| 4lxd_ligand_frag_3.mol2 | 4lxd | 0.610169 | -5.67 | C1=CCOCC1 | 6 |
| 4lxd_ligand_1_5.mol2 | 4lxd | 0.590164 | -5.76 | CC1=CCCOC1 | 7 |
| 4mlx_ligand.mol2 | 4mlx | 0.551282 | -6.64 | SC1=C[C@@H](OCC1=O)C | 10 |
105 ,
11
