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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)=39.1364 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: 0.104148 | Sterimol/B1: 2.39261 | Sterimol/B2: 4.56114 | Sterimol/B3: 4.72045 | |||
| Sterimol/B4: 6.71933 | Sterimol/L: 14.5489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.453 | Positive charged surface: 298.781 | Negative charged surface: 225.673 | Volume: 277.5 | |||
| Hydrophobic surface: 225.342 | Hydrophilic surface: 299.111 | |||||
| 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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