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| Ligand Name:
(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE |
| HET ID: DOF |
PubChem:
447331
|
| DrugBank: - |
ChEMBL: CHEMBL1232308 |
| Canonical SMILES: OC(=O)CN1CCN(CCN(CCN([C@H](C1)Cc1ccc(cc1)[N+](=O)[O-])CC(=O)O)CC(=O)O)CC(=O)O |
| Standard InChI: InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1 |
| Molecular Formula: C23H33N5O10 |
Mol. Weight: 539.53564 |
Heavy Atoms: 38 |
| Charge: 0 |
Is Chiral: True |
logP: -0.6593 |
| HBD: 4 |
HBA: 12 |
TPSA: 207.98 |
| #Bonds: 40 |
#Rotatable Bonds: 11 |
Shape Complexity: 0.5652174 |
| Stereocomplexity: 0.04347826 |
Ligand Type: Small Molecule |