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| SMILES: | O1CC(O)C(O)C([O-])C1(O)C[NH2+]C(Cc1c2cc(O)ccc2[nH]c1)C(=O)[O -] |
| InChI: | InChI=1/C17H21N2O8/c20-9-1-2-11-10(4-9)8(5-18-11)3-12(16(24)25)19-7-17(26)15(23)14(22)13(21)6-27-17/h1-2,4-5,12-15,18-22,26H,3,6-7H2,(H,24,25)/q-1/t12-,13-,14-,15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=51.7104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.361 g/mol | logS: -0.9555 | SlogP: -3.66243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156728 | Sterimol/B1: 2.90388 | Sterimol/B2: 3.99526 | Sterimol/B3: 4.81519 | |||
| Sterimol/B4: 8.69207 | Sterimol/L: 14.7024 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.026 | Positive charged surface: 335.912 | Negative charged surface: 230.524 | Volume: 328 | |||
| Hydrophobic surface: 278.532 | Hydrophilic surface: 290.494 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| 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: 0 | ||||
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