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| SMILES: | OC(C(N)CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)[O-] )C(=O)[O-] |
| InChI: | InChI=1/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/p-2/t12-,13+,15+,16+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.8167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.539 g/mol | logS: -3.01249 | SlogP: -3.623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0792142 | Sterimol/B1: 4.32433 | Sterimol/B2: 4.39711 | Sterimol/B3: 5.05328 | |||
| Sterimol/B4: 6.7543 | Sterimol/L: 20.3881 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.188 | Positive charged surface: 467.83 | Negative charged surface: 312.358 | Volume: 452.375 | |||
| Hydrophobic surface: 384.122 | Hydrophilic surface: 396.066 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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