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| SMILES: | O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(C#N)=C(NC1=O)c1ccc(cc1)C |
| InChI: | InChI=1/C18H19N3O7/c1-8-2-4-9(5-3-8)12-10(6-19)16(26)21(18(27)20-12)17-15(25)14(24)13(23)11(7-22)28-17/h2-5,11,13-15,17,22-25H,7H2,1H3,(H,20,27)/t11-,13+,14+,15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=190.422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.364 g/mol | logS: -2.59669 | SlogP: -1.4186 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10281 | Sterimol/B1: 2.9965 | Sterimol/B2: 4.8383 | Sterimol/B3: 5.35486 | |||
| Sterimol/B4: 5.50173 | Sterimol/L: 16.2107 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.745 | Positive charged surface: 383.265 | Negative charged surface: 205.48 | Volume: 329.75 | |||
| Hydrophobic surface: 308.981 | Hydrophilic surface: 279.764 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.