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| SMILES: | O1CCCC1CNC(=O)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1 |
| InChI: | InChI=1/C20H26N2O5/c23-18(21-12-15-4-3-11-27-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(25)26/h7-10,15-17H,1-6,11-12H2,(H,21,23)(H,22,24)(H,25,26)/t15-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.0445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.437 g/mol | logS: -3.51974 | SlogP: 2.4249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0385556 | Sterimol/B1: 3.04846 | Sterimol/B2: 3.28476 | Sterimol/B3: 4.05749 | |||
| Sterimol/B4: 6.70674 | Sterimol/L: 19.0268 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.466 | Positive charged surface: 460.147 | Negative charged surface: 189.319 | Volume: 355.125 | |||
| Hydrophobic surface: 500.667 | Hydrophilic surface: 148.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules
