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| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)Nc1c2c(ccc1)cccc2)CC(C)C |
| InChI: | InChI=1/C23H31N3O4/c1-14(2)12-19(21(27)24-20(22(28)29)13-15(3)4)26-23(30)25-18-11-7-9-16-8-5-6-10-17(16)18/h5-11,14-15,19-20H,12-13H2,1-4H3,(H,24,27)(H,28,29)(H2,25,26,30)/p-1/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.4811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.51 g/mol | logS: -6.85377 | SlogP: 2.6568 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0835775 | Sterimol/B1: 2.2715 | Sterimol/B2: 2.5605 | Sterimol/B3: 7.33854 | |||
| Sterimol/B4: 8.3831 | Sterimol/L: 18.3683 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.206 | Positive charged surface: 417.143 | Negative charged surface: 282.035 | Volume: 414.875 | |||
| Hydrophobic surface: 496.851 | Hydrophilic surface: 212.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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