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| SMILES: | Clc1c2c(C(=O)C=3C(C2=C)C(O)C2C(O)(C(=O)C(C(=O)N)C(=O)C2N(C)C )C=3O)c(O)cc1 |
| InChI: | InChI=1/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,13-15,17,26,28,30,33H,1H2,2-3H3,(H2,24,32)/t10-,13-,14-,15+,17+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=186.001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.869 g/mol | logS: -3.51433 | SlogP: -0.4113 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.180082 | Sterimol/B1: 2.33256 | Sterimol/B2: 2.39228 | Sterimol/B3: 6.59147 | |||
| Sterimol/B4: 6.96337 | Sterimol/L: 15.6297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.701 | Positive charged surface: 378.07 | Negative charged surface: 244.631 | Volume: 388.875 | |||
| Hydrophobic surface: 323.448 | Hydrophilic surface: 299.253 | |||||
| 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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