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| SMILES: | O=C(NC(C(=O)NC(C(=O)[O-])C)C)C(NC(=O)C)CCCCNC(=O)C |
| InChI: | InChI=1/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/p-1/t9-,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.4794 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.414 g/mol | logS: -1.81156 | SlogP: -2.4432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0532789 | Sterimol/B1: 2.5063 | Sterimol/B2: 4.61269 | Sterimol/B3: 5.7988 | |||
| Sterimol/B4: 8.19537 | Sterimol/L: 17.44 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.508 | Positive charged surface: 442.373 | Negative charged surface: 254.135 | Volume: 356.375 | |||
| Hydrophobic surface: 409.134 | Hydrophilic surface: 287.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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