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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C1O |
| InChI: | InChI=1/C17H24N2O8/c1-9(18-17(25)26-8-10-5-3-2-4-6-10)15(23)19-12-14(22)13(21)11(7-20)27-16(12)24/h2-6,9,11-14,16,20-22,24H,7-8H2,1H3,(H,18,25)(H,19,23)/t9-,11-,12-,13+,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.1631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.385 g/mol | logS: -1.46966 | SlogP: -1.5162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0586343 | Sterimol/B1: 2.13872 | Sterimol/B2: 2.65056 | Sterimol/B3: 5.4955 | |||
| Sterimol/B4: 6.28129 | Sterimol/L: 20.3244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.133 | Positive charged surface: 450.552 | Negative charged surface: 217.581 | Volume: 340.375 | |||
| Hydrophobic surface: 375.872 | Hydrophilic surface: 292.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.