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| SMILES: | O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)N C(=O)C |
| InChI: | InChI=1/C20H25N3O11/c1-9(24)21-15-6-7-23(20(29)22-15)19-18(33-13(5)28)17(32-12(4)27)16(31-11(3)26)14(34-19)8-30-10(2)25/h6-7,14,16-19H,8H2,1-5H3,(H,21,22,24,29)/t14-,16+,17+,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=99.9116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.43 g/mol | logS: -2.63083 | SlogP: -0.4466 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.19021 | Sterimol/B1: 4.28129 | Sterimol/B2: 5.50469 | Sterimol/B3: 5.77998 | |||
| Sterimol/B4: 8.98353 | Sterimol/L: 16.3815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.937 | Positive charged surface: 449.513 | Negative charged surface: 285.424 | Volume: 409.5 | |||
| Hydrophobic surface: 509.027 | Hydrophilic surface: 225.91 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.