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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/p-1/t10-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.8702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.298 g/mol | logS: -1.49377 | SlogP: -3.69003 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.259441 | Sterimol/B1: 2.77351 | Sterimol/B2: 3.04705 | Sterimol/B3: 5.52579 | |||
| Sterimol/B4: 6.67718 | Sterimol/L: 12.8151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.716 | Positive charged surface: 262.596 | Negative charged surface: 210.12 | Volume: 274.625 | |||
| Hydrophobic surface: 208.653 | Hydrophilic surface: 264.063 | |||||
| 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: 1 | ||||
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