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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 )C2O)c(O)cc1 |
| InChI: | InChI=1/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,13-15,25-27,32H,5H2,1-2H3,(H2,23,31)/p+1/t6-,7+,13-,14-,15-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.1438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.866 g/mol | logS: -2.87244 | SlogP: -1.8401 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.123508 | Sterimol/B1: 2.09303 | Sterimol/B2: 3.43232 | Sterimol/B3: 4.97342 | |||
| Sterimol/B4: 8.03734 | Sterimol/L: 15.3085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.748 | Positive charged surface: 367.924 | Negative charged surface: 240.824 | Volume: 382.25 | |||
| Hydrophobic surface: 304.983 | Hydrophilic surface: 303.765 | |||||
| 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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