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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C18H23N3O5/c1-18(2,3)26-17(25)21-14(16(24)20-10-15(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9,14,19H,8,10H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.2803 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.39 g/mol | logS: -3.36969 | SlogP: 0.46977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123727 | Sterimol/B1: 3.85079 | Sterimol/B2: 3.99197 | Sterimol/B3: 6.33065 | |||
| Sterimol/B4: 6.42164 | Sterimol/L: 15.5272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.843 | Positive charged surface: 377.517 | Negative charged surface: 241.447 | Volume: 341.25 | |||
| Hydrophobic surface: 380.629 | Hydrophilic surface: 241.214 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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