Common name
(1R,3S,4R,5R)-4-allyl-5-ethyl-cyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4-allyl-5-ethyl-cyclopentane-1,3-diol
SMILES
CCC1C(C(CC1O)O)CC=C
Common name
(1R,3S,4R,5R)-4-allyl-5-ethyl-cyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4-allyl-5-ethyl-cyclopentane-1,3-diol
SMILES
CCC1C(C(CC1O)O)CC=C
INCHI
InChI=1S/C10H18O2/c1-3-5-8-7(4-2)9(11)6-10(8)12/h3,7-12H,1,4-6H2,2H3/t7-,8-,9-,10+/m1/s1
FORMULA
C10H18O2
Common name
(1R,3S,4R,5R)-4-allyl-5-ethyl-cyclopentane-1,3-diol
IUPAC name
(1R,3S,4R,5R)-4-allyl-5-ethyl-cyclopentane-1,3-diol
Molecular weight
170.249
clogP
1.388
clogS
-0.833
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
1
Rotatable Bond
3
| 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 |
|---|---|---|---|---|---|
| 2gj5_ligand.mol2 | 2gj5 | 0.833333 | -8.78 | O[C@H]1CCC(=C)[C@@H](C1)CC[C@@H]1CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C | 29 |
| 2gj5_ligand_frag_0.mol2 | 2gj5 | 0.75 | -5.45 | C1CC(CCC1=C)O | 8 |
| 3ihz_ligand_1_4.mol2 | 3ihz | 0.678571 | -6.66 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
| 1fkf_ligand_1_3.mol2 | 1fkf | 0.678571 | -6.43 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
| 1a7x_ligand_1_5.mol2 | 1a7x | 0.678571 | -5.97 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
| 4nnr_ligand_1_4.mol2 | 4nnr | 0.678571 | -5.86 | [C@@H]1(CC[C@@H](CC1)O)/C=C\C | 10 |
| 1qpl_ligand_2_23.mol2 | 1qpl | 0.678571 | -5.80 | [C@@H]1(CC[C@@H](CC1)O)/C=C/C | 10 |
188 ,
19
