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| SMILES: | Clc1c2c(C(=O)C=3C(CC4C(O)(C(=O)\C(=C(\O)/N)\C(=O)C4N(C)C)C=3 O)C2(O)C)c(O)cc1 |
| InChI: | InChI=1/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,29,31-33H,6,24H2,1-3H3/b20-13-/t7-,8+,15-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=245.827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.885 g/mol | logS: -3.12581 | SlogP: 0.7505 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.213095 | Sterimol/B1: 2.94762 | Sterimol/B2: 3.36017 | Sterimol/B3: 5.9874 | |||
| Sterimol/B4: 7.3738 | Sterimol/L: 14.8303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.266 | Positive charged surface: 413.997 | Negative charged surface: 205.269 | Volume: 390.875 | |||
| Hydrophobic surface: 321.275 | Hydrophilic surface: 297.991 | |||||
| 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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