Common name
(3S)-3-phenylpyrrolidin-2-one
IUPAC name
(3S)-3-phenylpyrrolidin-2-one
SMILES
O=C1NCCC1c2ccccc2
Common name
(3S)-3-phenylpyrrolidin-2-one
IUPAC name
(3S)-3-phenylpyrrolidin-2-one
SMILES
O=C1NCCC1c2ccccc2
INCHI
InChI=1S/C10H11NO/c12-10-9(6-7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1
FORMULA
C10H11NO
Common name
(3S)-3-phenylpyrrolidin-2-one
IUPAC name
(3S)-3-phenylpyrrolidin-2-one
Molecular weight
161.200
clogP
2.197
clogS
-2.448
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
2
Rotatable Bond
1
| 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 |
|---|---|---|---|---|---|
| 2fv5_ligand_1_3.mol2 | 2fv5 | 1 | -7.14 | c1ccc(cc1)[C@@]1(CCNC1=O)C | 13 |
| 2fv5_ligand_2_13.mol2 | 2fv5 | 0.963636 | -7.42 | c1ccc(cc1)[C@@]1(CCN(CC)C1=O)C | 15 |
| 2fv5_ligand_2_9.mol2 | 2fv5 | 0.883333 | -7.19 | Oc1ccc(cc1)[C@@]1(CCNC1=O)C | 14 |
| 4x0f_ligand_1_0.mol2 | 4x0f | 0.875 | -7.28 | c1(ccccc1)[C@H]1CC(=O)NC1 | 12 |
| 3g4k_ligand_1_0.mol2 | 3g4k | 0.875 | -7.18 | [C@@H]1(CC(=O)NC1)c1ccccc1 | 12 |
| 1xn0_ligand_1_0.mol2 | 1xn0 | 0.875 | -6.96 | c1(ccccc1)[C@@H]1CC(=O)NC1 | 12 |
| 1xmy_ligand_1_0.mol2 | 1xmy | 0.875 | -6.94 | [C@@H]1(CC(=O)NC1)c1ccccc1 | 12 |
| 4xx4_ligand_1_0.mol2 | 4xx4 | 0.875 | -6.80 | c1ccccc1[C@@H]1CNC(=O)C1 | 12 |
| 2fv5_ligand_3_17.mol2 | 2fv5 | 0.854839 | -7.47 | Oc1ccc(cc1)[C@@]1(CCN(CC)C1=O)C | 16 |
191 ,
20
