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| SMILES: | Clc1c2c(C(O)=C3C(CC4C(O)(C(=O)\C(=C(/O)\N)\C(=O)C4N(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/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13+/t6-,7-,14-,15-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=172.294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.858 g/mol | logS: -2.7986 | SlogP: 0.2038 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.16523 | Sterimol/B1: 2.05795 | Sterimol/B2: 2.74717 | Sterimol/B3: 6.11702 | |||
| Sterimol/B4: 7.55163 | Sterimol/L: 15.3548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.779 | Positive charged surface: 404.669 | Negative charged surface: 200.109 | Volume: 380 | |||
| Hydrophobic surface: 337.795 | Hydrophilic surface: 266.984 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | 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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