Common name
(1R,3S,4R,5R)-4,5-dimethylcyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4,5-dimethylcyclopentane-1,3-diol
SMILES
C1(C(C(CC1O)O)C)C
Common name
(1R,3S,4R,5R)-4,5-dimethylcyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4,5-dimethylcyclopentane-1,3-diol
SMILES
C1(C(C(CC1O)O)C)C
INCHI
InChI=1S/C7H14O2/c1-4-5(2)7(9)3-6(4)8/h4-9H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1
FORMULA
C7H14O2
Common name
(1R,3S,4R,5R)-4,5-dimethylcyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4,5-dimethylcyclopentane-1,3-diol
Molecular weight
130.185
clogP
0.354
clogS
0.067
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00519 | Latanoprost |
|
Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Prostaglandin Analogues; | For the reduction of elevated intraocular pressure in patients with open-angle glaucoma or ocular hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ym4_ligand_3_120.mol2 | 1ym4 | 0.866667 | -6.56 | CC[C@H](C1CCCC1)O | 9 |
| 1ym4_ligand_2_17.mol2 | 1ym4 | 0.866667 | -6.41 | C[C@H](C1CCCC1)O | 8 |
| 3gzn_ligand_2_5.mol2 | 3gzn | 0.866667 | -6.30 | C1C[C@H]([C@H](C1)O)CO | 8 |
| 1e2l_ligand_1_0.mol2 | 1e2l | 0.823529 | -6.67 | [C@@]12([C@H](CC[C@H]1C2)O)CO | 9 |
| 4xnw_ligand_3_15.mol2 | 4xnw | 0.823529 | -5.83 | O[C@H]1CC[C@@H]2[C@@]1(CO)C2 | 9 |
| 1gt3_ligand.mol2 | 1gt3 | 0.8 | -7.80 | CC[C@@H](CCCC(C)(C)O)C | 12 |
| 1g85_ligand.mol2 | 1g85 | 0.8 | -7.03 | CC[C@@H](O)CCCCC | 10 |
| 3gzn_ligand_1_1.mol2 | 3gzn | 0.8 | -6.52 | C1C[C@H]([C@H](C1)O)C | 7 |
| 1ym4_ligand_1_3.mol2 | 1ym4 | 0.8 | -6.05 | C1(CCCC1)CO | 7 |
| 1j5i_ligand_frag_1.mol2 | 1j5i | 0.8 | -5.55 | C1[C@H](CC[C@H]1O)O | 7 |
129 ,
13
