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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)C1=C |
| InChI: | InChI=1/C22H22N2O8/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/h4-6,10,14-15,17,25,27,29,31-32H,1,23H2,2-3H3/b21-13+/t10-,14-,15+,17-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=198.906 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.424 g/mol | logS: -2.68181 | SlogP: -0.4379 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.17015 | Sterimol/B1: 2.0918 | Sterimol/B2: 2.73805 | Sterimol/B3: 6.23055 | |||
| Sterimol/B4: 7.70278 | Sterimol/L: 15.5045 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.913 | Positive charged surface: 417.079 | Negative charged surface: 170.834 | Volume: 372.5 | |||
| Hydrophobic surface: 293.624 | Hydrophilic surface: 294.289 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 9 | 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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