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| SMILES: | O1C(C(=O)[O-])C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCc1ccccc1 |
| InChI: | InChI=1/C19H23NO9/c1-10(21)20-14-15(27-11(2)22)16(28-12(3)23)17(18(24)25)29-19(14)26-9-13-7-5-4-6-8-13/h4-8,14-17,19H,9H2,1-3H3,(H,20,21)(H,24,25)/p-1/t14-,15-,16+,17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.383 g/mol | logS: -2.94057 | SlogP: -0.6875 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.218463 | Sterimol/B1: 2.14191 | Sterimol/B2: 2.73438 | Sterimol/B3: 8.18255 | |||
| Sterimol/B4: 9.29206 | Sterimol/L: 15.6612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.713 | Positive charged surface: 364.363 | Negative charged surface: 302.35 | Volume: 365.5 | |||
| Hydrophobic surface: 475.467 | Hydrophilic surface: 191.246 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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