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| SMILES: | O1C(CO)C(O)C(O)C1N1C=C(C(=O)NC(OCc2ccccc2)=O)C(=O)NC1=O |
| InChI: | InChI=1/C18H19N3O9/c22-7-11-12(23)13(24)16(30-11)21-6-10(14(25)19-17(21)27)15(26)20-18(28)29-8-9-4-2-1-3-5-9/h1-6,11-13,16,22-24H,7-8H2,(H,19,25,27)(H,20,26,28)/t11-,12+,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.3018 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.362 g/mol | logS: -2.28584 | SlogP: -1.4195 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0616503 | Sterimol/B1: 3.68488 | Sterimol/B2: 4.72202 | Sterimol/B3: 4.77582 | |||
| Sterimol/B4: 5.14687 | Sterimol/L: 18.8711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.076 | Positive charged surface: 411.084 | Negative charged surface: 250.992 | Volume: 349.25 | |||
| Hydrophobic surface: 312.701 | Hydrophilic surface: 349.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.