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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C([O-])C1[n+]1cc(ccc1)C1N(C)C(=O)CC1 |
| InChI: | InChI=1/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-21H,4-5H2,1H3,(H,23,24)/p-1/t9-,11-,12+,13-,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.8008 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.335 g/mol | logS: -0.16143 | SlogP: -2.3734 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128366 | Sterimol/B1: 2.26627 | Sterimol/B2: 3.32669 | Sterimol/B3: 5.9228 | |||
| Sterimol/B4: 6.31315 | Sterimol/L: 14.7419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.058 | Positive charged surface: 329.655 | Negative charged surface: 213.403 | Volume: 304 | |||
| Hydrophobic surface: 298.05 | Hydrophilic surface: 245.008 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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