 |
| Ligand Name:
methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate |
| HET ID: EB6 |
PubChem:
145915876
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: COC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OC(=O)C#Cc1ccc(cc1O)OC |
| Standard InChI: InChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1 |
| Molecular Formula: C33H27NO7 |
Mol. Weight: 549.57 |
Heavy Atoms: 41 |
| Charge: 0 |
Is Chiral: True |
logP: 4.8581 |
| HBD: 2 |
HBA: 8 |
TPSA: 111.16 |
| #Bonds: 45 |
#Rotatable Bonds: 11 |
Shape Complexity: 0.12903225 |
| Stereocomplexity: 0.030303031 |
Ligand Type: Small Molecule |