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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.4256 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: 0.149366 | Sterimol/B1: 2.28524 | Sterimol/B2: 3.56742 | Sterimol/B3: 5.05336 | |||
| Sterimol/B4: 10.4405 | Sterimol/L: 16.5668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.101 | Positive charged surface: 377.176 | Negative charged surface: 295.924 | Volume: 365.375 | |||
| Hydrophobic surface: 491.433 | Hydrophilic surface: 181.668 | |||||
| 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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