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| SMILES: | O(C(C)(C)C)C(=O)NC(C(=O)NCC1CCC(CC1)C(=O)NC(C(=O)[O-])C)C |
| InChI: | InChI=1/C19H33N3O6/c1-11(22-18(27)28-19(3,4)5)15(23)20-10-13-6-8-14(9-7-13)16(24)21-12(2)17(25)26/h11-14H,6-10H2,1-5H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/p-1/t11-,12+,13-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.9812 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.48 g/mol | logS: -2.86614 | SlogP: 0.0768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0254828 | Sterimol/B1: 3.38004 | Sterimol/B2: 3.47879 | Sterimol/B3: 3.82805 | |||
| Sterimol/B4: 6.49692 | Sterimol/L: 22.6723 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.65 | Positive charged surface: 493.758 | Negative charged surface: 231.893 | Volume: 386.625 | |||
| Hydrophobic surface: 445.125 | Hydrophilic surface: 280.525 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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