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| SMILES: | Fc1ccc(cc1)CCNC(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C15H21FN2O3/c1-3-10(2)13(14(19)20)18-15(21)17-9-8-11-4-6-12(16)7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H,19,20)(H2,17,18,21)/p-1/t10-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=14.503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.334 g/mol | logS: -3.23094 | SlogP: 0.83197 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0819518 | Sterimol/B1: 2.3513 | Sterimol/B2: 3.15413 | Sterimol/B3: 3.81767 | |||
| Sterimol/B4: 7.64164 | Sterimol/L: 16.172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.131 | Positive charged surface: 319.307 | Negative charged surface: 225.824 | Volume: 285.5 | |||
| Hydrophobic surface: 381.237 | Hydrophilic surface: 163.894 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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