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| SMILES: | OCC(NC(=O)C(CC(C)C)CC(=O)NO)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C16H29N3O7/c1-8(2)5-10(6-12(21)19-26)14(22)17-11(7-20)15(23)18-13(9(3)4)16(24)25/h8-11,13,20,26H,5-7H2,1-4H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25)/p-1/t10-,11+,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.8871 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.414 g/mol | logS: -2.3134 | SlogP: -2.088 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.077475 | Sterimol/B1: 2.90483 | Sterimol/B2: 3.57776 | Sterimol/B3: 5.31996 | |||
| Sterimol/B4: 6.90922 | Sterimol/L: 18.3645 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.645 | Positive charged surface: 401.461 | Negative charged surface: 234.184 | Volume: 351.75 | |||
| Hydrophobic surface: 317.664 | Hydrophilic surface: 317.981 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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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