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| SMILES: | O=C(Nc1ccc(cc1)CC(=O)[O-])C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C16H17NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h1-2,5-8,12-13H,3-4,9H2,(H,17,20)(H,18,19)(H,21,22)/p-2/t12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=25.6295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.298 g/mol | logS: -2.06604 | SlogP: -0.75023 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0796872 | Sterimol/B1: 3.13678 | Sterimol/B2: 3.78697 | Sterimol/B3: 4.33841 | |||
| Sterimol/B4: 5.39817 | Sterimol/L: 14.7457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.973 | Positive charged surface: 270.932 | Negative charged surface: 245.042 | Volume: 273.375 | |||
| Hydrophobic surface: 311.162 | Hydrophilic surface: 204.811 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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