Common name
(dimethylBLAHyl) acetate
IUPAC name
(dimethylBLAHyl) acetate
SMILES
CC(=O)OC1CC2C3C(O3)C([N]2(C)C)C1
Common name
(dimethylBLAHyl) acetate
IUPAC name
(dimethylBLAHyl) acetate
SMILES
CC(=O)OC1CC2C3C(O3)C([N]2(C)C)C1
INCHI
InChI=1S/C11H18NO3/c1-6(13)14-7-4-8-10-11(15-10)9(5-7)12(8,2)3/h7-11H,4-5H2,1-3H3/t7-,8-,9+,10-,11+
FORMULA
C11H18NO3
Common name
(dimethylBLAHyl) acetate
IUPAC name
(dimethylBLAHyl) acetate
Molecular weight
212.266
clogP
-1.993
clogS
-1.313
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
38.83
Number of Rings
3
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00337 | Methylscopolamine bromide |
|
Parasympatholytics; Cholinergic Antagonists; Antispasmodics; | Used as adjunctive therapy for the treatment of peptic ulcer. Also used to treat nausea and vomiting due to motion sickness. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2dxs_ligand_frag_2.mol2 | 2dxs | 0.764706 | -7.81 | C1CC[C@H]2[C@@H]([N@@H+]3[C@H]([C@H]4[C@H](CCCC4)OCC3)C2)C1 | 18 |
| 2qp8_ligand_4_708.mol2 | 2qp8 | 0.712121 | -6.80 | C(C)O[C@@H]1C[C@@H]([NH2+]CC1)[C@@H](O)C | 12 |
| 2arm_ligand_1_0.mol2 | 2arm | 0.708333 | -6.16 | C[N@@H+]1[C@@]23CC[C@@]12C[C@H](C3)OC(=O)C | 13 |
| 2dxs_ligand_1_1.mol2 | 2dxs | 0.701299 | -7.86 | NC(=O)[C@@H]1CC[C@H]2[C@@H]([N@@H+]3[C@H]([C@H]4[C@H](CCCC4)OCC3)C2)C1 | 21 |
| 1i7z_ligand_frag_1.mol2 | 1i7z | 0.69697 | -7.16 | C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC=O | 12 |
| 2pgz_ligand_frag_1.mol2 | 2pgz | 0.69697 | -7.02 | C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C | 12 |
| 1q72_ligand_frag_1.mol2 | 1q72 | 0.69697 | -6.48 | C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C | 12 |
| 2qp8_ligand_3_284.mol2 | 2qp8 | 0.666667 | -6.42 | C(C)O[C@@H]1C[C@@H]([NH2+]CC1)CO | 11 |
| 2qmd_ligand_5_720.mol2 | 2qmd | 0.661765 | -6.58 | [C@H]1([NH2+]C[C@@H](C1)OC)[C@H](CC)O | 11 |
100 ,
11
