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| SMILES: | O=C(NCC(=O)NC(Cc1ccccc1)C(=O)[O-])C([NH3+])CCC(=O)[O-] |
| InChI: | InChI=1/C16H21N3O6/c17-11(6-7-14(21)22)15(23)18-9-13(20)19-12(16(24)25)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=53.1201 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.351 g/mol | logS: -2.02829 | SlogP: -4.27943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0726962 | Sterimol/B1: 2.50818 | Sterimol/B2: 3.58315 | Sterimol/B3: 3.72525 | |||
| Sterimol/B4: 8.21772 | Sterimol/L: 16.8991 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.049 | Positive charged surface: 350.57 | Negative charged surface: 258.479 | Volume: 319.625 | |||
| Hydrophobic surface: 301.185 | Hydrophilic surface: 307.864 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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: 0 | ||||
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