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| SMILES: | OC12C(C(N(C)C)C(=O)/C(=C(\O)/N)/C1=O)C(O)C1C(=C2O)C(=O)c2c(c ccc2O)C1C |
| InChI: | InChI=1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27,29,31-32H,23H2,1-3H3/b21-13-/t7-,10+,14-,15-,17-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=207.866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.44 g/mol | logS: -2.43923 | SlogP: -0.3476 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.219878 | Sterimol/B1: 2.97018 | Sterimol/B2: 3.2403 | Sterimol/B3: 5.94426 | |||
| Sterimol/B4: 7.44908 | Sterimol/L: 14.8682 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.971 | Positive charged surface: 429.883 | Negative charged surface: 175.088 | Volume: 378 | |||
| Hydrophobic surface: 318.612 | Hydrophilic surface: 286.359 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 9 | 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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