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| SMILES: | O1CC(O)C(O)C([O-])C1(O)CN(N=O)C(Cc1c2c([nH]c1)cccc2)C(=O)[O- ] |
| InChI: | InChI=1/C17H20N3O8/c21-13-7-28-17(26,15(23)14(13)22)8-20(19-27)12(16(24)25)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12-15,18,21-22,26H,5,7-8H2,(H,24,25)/q-1/p-1/t12-,13+,14+,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.7697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.352 g/mol | logS: -1.77519 | SlogP: -1.94803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.207834 | Sterimol/B1: 3.24329 | Sterimol/B2: 3.56271 | Sterimol/B3: 6.02988 | |||
| Sterimol/B4: 7.3036 | Sterimol/L: 14.2705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.829 | Positive charged surface: 305.813 | Negative charged surface: 259.426 | Volume: 329.875 | |||
| Hydrophobic surface: 350.736 | Hydrophilic surface: 217.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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