Common name
(4S)-4-propyl-1,3-dioxolane
IUPAC name
(4S)-4-propyl-1,3-dioxolane
SMILES
C(CC)[C@@H]1OCOC1
Common name
(4S)-4-propyl-1,3-dioxolane
IUPAC name
(4S)-4-propyl-1,3-dioxolane
SMILES
C(CC)[C@@H]1OCOC1
INCHI
InChI=1S/C6H12O2/c1-2-3-6-4-7-5-8-6/h6H,2-5H2,1H3/t6-/m0/s1
FORMULA
C6H12O2
Common name
(4S)-4-propyl-1,3-dioxolane
IUPAC name
(4S)-4-propyl-1,3-dioxolane
Molecular weight
116.158
clogP
1.637
clogS
-1.103
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
18.46
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03071 | propiconazole |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k43_ligand_2_85.mol2 | 4k43 | 0.758621 | -5.86 | [C@H]1([C@H](COCO1)C)C(C)C | 10 |
| 4k43_ligand_1_11.mol2 | 4k43 | 0.758621 | -5.61 | [C@H]1([C@H](COCO1)C)CC | 9 |
| 1uz8_ligand_1_0.mol2 | 1uz8 | 0.758621 | -5.40 | [C@@H]1(CCCCO1)OC | 8 |
| 2liq_ligand_1_3.mol2 | 2liq | 0.758621 | -5.37 | O(C)[C@H]1CCCCO1 | 8 |
| 4k43_ligand_4_970.mol2 | 4k43 | 0.6875 | -6.43 | C(C)(C)C[C@@H]([C@@H]1[C@H](COCO1)C)C | 13 |
| 4k43_ligand_3_348.mol2 | 4k43 | 0.6875 | -6.22 | [C@H]1([C@H](COCO1)C)[C@@H](C)CCC | 12 |
| 4k43_ligand_3_354.mol2 | 4k43 | 0.6875 | -5.52 | [C@H]1([C@H](COCO1)C)[C@H](COC)C | 12 |
| 1ugx_ligand_1_2.mol2 | 1ugx | 0.685714 | -6.08 | C1O[C@@H](CC[C@H]1O)OC | 9 |
| 1m7d_ligand_1_2.mol2 | 1m7d | 0.685714 | -5.78 | O(C)[C@H]1CC[C@@H](CO1)O | 9 |
107 ,
11
