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| SMILES: | O1CC(N(C(=O)c2cc(OC)ccc2)C12CCN(CC2)C(=O)C1CCC1)C(=O)[O-] |
| InChI: | InChI=1/C21H26N2O6/c1-28-16-7-3-6-15(12-16)19(25)23-17(20(26)27)13-29-21(23)8-10-22(11-9-21)18(24)14-4-2-5-14/h3,6-7,12,14,17H,2,4-5,8-11,13H2,1H3,(H,26,27)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.4749 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.439 g/mol | logS: -3.52217 | SlogP: 0.4049 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.092753 | Sterimol/B1: 2.30976 | Sterimol/B2: 2.8929 | Sterimol/B3: 5.68942 | |||
| Sterimol/B4: 7.83021 | Sterimol/L: 17.7665 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.713 | Positive charged surface: 317.267 | Negative charged surface: 161.519 | Volume: 374.625 | |||
| Hydrophobic surface: 514.449 | Hydrophilic surface: 119.264 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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