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| SMILES: | OC(C([NH3+])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-1/t12-,13-,15-,16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.3239 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.547 g/mol | logS: -2.9881 | SlogP: -4.3398 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0816024 | Sterimol/B1: 3.66048 | Sterimol/B2: 5.14823 | Sterimol/B3: 5.7352 | |||
| Sterimol/B4: 6.44545 | Sterimol/L: 21.0079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.666 | Positive charged surface: 506.733 | Negative charged surface: 287.933 | Volume: 450.25 | |||
| Hydrophobic surface: 396.193 | Hydrophilic surface: 398.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| 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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