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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)=61.8464 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: 0.0422498 | Sterimol/B1: 3.56989 | Sterimol/B2: 3.98826 | Sterimol/B3: 4.92302 | |||
| Sterimol/B4: 5.85061 | Sterimol/L: 19.8756 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.585 | Positive charged surface: 425.675 | Negative charged surface: 245.91 | Volume: 351.25 | |||
| Hydrophobic surface: 348.037 | Hydrophilic surface: 323.548 | |||||
| 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.