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| SMILES: | O(C(=O)C(NC(C(=O)N1CCCC1C(O)=O)C)CCc1ccccc1)CC |
| InChI: | InChI=1/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=107.022 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.453 g/mol | logS: -3.06601 | SlogP: 1.60457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0855682 | Sterimol/B1: 2.47115 | Sterimol/B2: 3.37548 | Sterimol/B3: 4.00271 | |||
| Sterimol/B4: 11.0838 | Sterimol/L: 15.7439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.854 | Positive charged surface: 454.015 | Negative charged surface: 229.839 | Volume: 369.875 | |||
| Hydrophobic surface: 516.527 | Hydrophilic surface: 167.327 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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
