Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-2-methyl-cyclopentanone
SMILES
C(C)(C)C(O)C=CC1C(C(=O)CC1O)C
Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-2-methyl-cyclopentanone
SMILES
C(C)(C)C(O)C=CC1C(C(=O)CC1O)C
INCHI
InChI=1S/C12H20O3/c1-7(2)10(13)5-4-9-8(3)11(14)6-12(9)15/h4-5,7-10,12-13,15H,6H2,1-3H3/b5-4+/t8-,9-,10-,12-/m1/s1
FORMULA
C12H20O3
Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3S)-3-hydroxy-4-methyl-pent-1-enyl]-2-methyl-cyclopentanone
Molecular weight
212.285
clogP
1.641
clogS
-0.671
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
57.53
Number of Rings
1
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gni_ligand.mol2 | 1gni | 0.666667 | -8.55 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 1hms_ligand.mol2 | 1hms | 0.666667 | -8.09 | C(C(=O)O)CCCCCC/C=C\CCCCCCCC | 21 |
| 1lfo_ligand.mol2 | 1lfo | 0.666667 | -8.08 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkj_ligand.mol2 | 4tkj | 0.666667 | -7.99 | C(=O)(O)CCCCCCCCCCC/C=C/CC | 19 |
| 1g74_ligand.mol2 | 1g74 | 0.666667 | -7.96 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4lkt_ligand.mol2 | 4lkt | 0.666667 | -7.93 | C(=O)(CCCCCCCCCC/C=C\CCCCC)O | 21 |
| 1vyf_ligand.mol2 | 1vyf | 0.666667 | -7.90 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkh_ligand.mol2 | 4tkh | 0.666667 | -7.63 | C(=O)(O)CCCCCCCCC/C=C/CC | 17 |
| 2lkk_ligand.mol2 | 2lkk | 0.666667 | -7.59 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4ks2_ligand_1_3.mol2 | 4ks2 | 0.631579 | -6.19 | O[C@@H]1CC(=CCC1)C(=O)O | 10 |
115 ,
12
