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| SMILES: | OCC(NC(=O)C)C(=O)NC(CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)N1CCC C1C(=O)[O-] |
| InChI: | InChI=1/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/p-1/t12-,13-,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=29.8757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.502 g/mol | logS: -1.19881 | SlogP: -6.2539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615078 | Sterimol/B1: 3.54623 | Sterimol/B2: 4.02984 | Sterimol/B3: 4.21356 | |||
| Sterimol/B4: 7.16802 | Sterimol/L: 18.8335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.695 | Positive charged surface: 459.795 | Negative charged surface: 243.901 | Volume: 431.875 | |||
| Hydrophobic surface: 412.223 | Hydrophilic surface: 291.472 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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