Common name
(4S)-4-methylpyrrolidin-2-one
IUPAC name
(4S)-4-methylpyrrolidin-2-one
SMILES
O=C1NCC(C1)C
Common name
(4S)-4-methylpyrrolidin-2-one
IUPAC name
(4S)-4-methylpyrrolidin-2-one
SMILES
O=C1NCC(C1)C
INCHI
InChI=1S/C5H9NO/c1-4-2-5(7)6-3-4/h4H,2-3H2,1H3,(H,6,7)/t4-/m0/s1
FORMULA
C5H9NO
Common name
(4S)-4-methylpyrrolidin-2-one
IUPAC name
(4S)-4-methylpyrrolidin-2-one
Molecular weight
99.131
clogP
1.006
clogS
-1.005
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00428 | Doxapram |
|
Central Nervous System Stimulants; Respiratory System Agents; Respiratory System; Respiratory Stimulants; | For use as a temporary measure in hospitalized patients with acute respiratory insufficiency superimposed on chronic obstructive pulmonary disease. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5afn_ligand_1_0.mol2 | 5afn | 1 | -5.98 | O=C1C[C@H](CN1)C | 7 |
| 2hob_ligand_1_16.mol2 | 2hob | 0.958333 | -6.35 | C[C@@H]1CCNC1=O | 7 |
| 2zu4_ligand_1_14.mol2 | 2zu4 | 0.958333 | -6.27 | C[C@H]1C(=O)NCC1 | 7 |
| 4dcd_ligand_1_9.mol2 | 4dcd | 0.958333 | -6.27 | [C@H]1(CCNC1=O)C | 7 |
| 2qiq_ligand_1_17.mol2 | 2qiq | 0.958333 | -6.25 | [C@H]1(CCNC1=O)C | 7 |
| 4ght_ligand_1_9.mol2 | 4ght | 0.958333 | -6.24 | [C@@H]1(C(=O)NCC1)C | 7 |
| 4xbd_ligand_1_7.mol2 | 4xbd | 0.958333 | -6.24 | C[C@@H]1CCNC1=O | 7 |
| 2zu5_ligand_1_6.mol2 | 2zu5 | 0.958333 | -6.23 | [C@H]1(CCNC1=O)C | 7 |
115 ,
12
