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| SMILES: | Clc1c2c(C(O)=C3C(C2=C)C(O)C2C(O)(C(O)=C(C(=O)N)C(=O)C2N(C)C) C3=O)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/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32)/t10-,14-,15+,17+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=196.629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.869 g/mol | logS: -3.61599 | SlogP: 0.0589 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.157526 | Sterimol/B1: 2.30177 | Sterimol/B2: 2.4382 | Sterimol/B3: 6.82721 | |||
| Sterimol/B4: 7.1367 | Sterimol/L: 15.6515 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.118 | Positive charged surface: 390.585 | Negative charged surface: 241.532 | Volume: 391.5 | |||
| Hydrophobic surface: 320.554 | Hydrophilic surface: 311.564 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | 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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