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| SMILES: | Clc1c2c(C(=O)C=3C(CC4C(O)(C(=O)C(C(=O)N)C(=O)C4[NH+](C)C)C=3 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/h3-4,6-7,13-15,25-26,29,32H,5H2,1-2H3,(H2,23,31)/p+1/t6-,7+,13-,14-,15-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.3372 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.866 g/mol | logS: -2.87244 | SlogP: -1.6835 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.133845 | Sterimol/B1: 2.11736 | Sterimol/B2: 2.5271 | Sterimol/B3: 5.64703 | |||
| Sterimol/B4: 7.56847 | Sterimol/L: 15.8041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.741 | Positive charged surface: 370.383 | Negative charged surface: 241.358 | Volume: 384.375 | |||
| Hydrophobic surface: 301.186 | Hydrophilic surface: 310.555 | |||||
| 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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