Common name
N-(2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
IUPAC name
N-(2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
SMILES
N(C=O)(c1c(C)cccc1C)[C@@H]1C(=O)OCC1
Common name
N-(2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
IUPAC name
N-(2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
SMILES
N(C=O)(c1c(C)cccc1C)[C@@H]1C(=O)OCC1
INCHI
InChI=1S/C13H15NO3/c1-9-4-3-5-10(2)12(9)14(8-15)11-6-7-17-13(11)16/h3-5,8,11H,6-7H2,1-2H3/t11-/m0/s1
FORMULA
C13H15NO3
Common name
N-(2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
IUPAC name
N-(2,6-dimethylphenyl)-N-[(3S)-2-oxooxolan-3-yl]formamide
Molecular weight
233.263
clogP
2.208
clogS
-2.518
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
46.61
Number of Rings
2
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4btt_ligand_2_27.mol2 | 4btt | 0.571429 | -6.53 | N1(CCOCC1=O)c1c(cccc1)CC | 15 |
| 4nh8_ligand_2_3.mol2 | 4nh8 | 0.543478 | -6.78 | N([C@H]1CCOC1)c1cccc(c1)F | 13 |
| 4nh9_ligand_2_3.mol2 | 4nh9 | 0.543478 | -6.49 | [C@@H]1(CCOC1)Nc1cccc(c1)F | 13 |
| 1c85_ligand.mol2 | 1c85 | 0.535354 | -7.92 | c1cc(c(cc1)C(=O)O)NC(=O)C(=O)O | 16 |
| 1c84_ligand.mol2 | 1c84 | 0.53 | -8.78 | c1cc2c(cc1)cc(c(c2)NC(=O)C(=O)O)C(=O)O | 20 |
| 4dgr_ligand_2_0.mol2 | 4dgr | 0.519608 | -7.37 | Cc1cc(C(=O)O)ccc1N1C(=O)CCC1 | 16 |
| 1wax_ligand.mol2 | 1wax | 0.505495 | -7.71 | C(=O)(O)C(=O)Nc1ccc(cc1)C[NH3+] | 15 |
| 1ecv_ligand.mol2 | 1ecv | 0.5 | -8.42 | c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O | 17 |
| 3gqz_ligand.mol2 | 3gqz | 0.5 | -7.04 | O=C(C)c1ccc(cc1)N1C(=O)C[C@@H](C1)C(=O)O | 19 |
| 2w26_ligand_1_0.mol2 | 2w26 | 0.5 | -6.93 | c1ccc(cc1)N1CCOCC1=O | 13 |
101 ,
11
