 |
| Ligand Name:
(7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL |
| HET ID: MOI |
PubChem:
5288826
|
| DrugBank: DB00295 |
ChEMBL: CHEMBL70 |
| Canonical SMILES: O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O |
| Standard InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 |
| Molecular Formula: C17H19NO3 |
Mol. Weight: 285.33765 |
Heavy Atoms: 21 |
| Charge: 0 |
Is Chiral: True |
logP: 1.136 |
| HBD: 2 |
HBA: 4 |
TPSA: 52.93 |
| #Bonds: 29 |
#Rotatable Bonds: 0 |
Shape Complexity: 0.5294118 |
| Stereocomplexity: 0.29411766 |
Ligand Type: Small Molecule |