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| SMILES: | Clc1c2c(C(O)=C3C(CC4C(O)(C(=O)C(C(=O)N)C(=O)C4N(C)C)C3=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/h4-5,7-8,13,15,26-27,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,13+,15-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=163.896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.885 g/mol | logS: -3.22404 | SlogP: -0.0329 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.112188 | Sterimol/B1: 2.06295 | Sterimol/B2: 4.43044 | Sterimol/B3: 5.58835 | |||
| Sterimol/B4: 5.98025 | Sterimol/L: 15.9789 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.746 | Positive charged surface: 394.454 | Negative charged surface: 228.292 | Volume: 392.875 | |||
| Hydrophobic surface: 339.975 | Hydrophilic surface: 282.771 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 0 | Oprea's lead like rule: 0 | ||||
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