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| SMILES: | Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)C(C(=O)N)=C(O)C4[NH+](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/h4-5,7-8,11,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/p+1/t7-,8-,11-,15-,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.1997 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.893 g/mol | logS: -3.5195 | SlogP: -1.2934 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.194765 | Sterimol/B1: 3.41838 | Sterimol/B2: 4.63482 | Sterimol/B3: 6.32175 | |||
| Sterimol/B4: 6.7853 | Sterimol/L: 15.7258 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.844 | Positive charged surface: 378.767 | Negative charged surface: 252.077 | Volume: 399.875 | |||
| Hydrophobic surface: 307.63 | Hydrophilic surface: 323.214 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| 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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