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| SMILES: | OC(C(NC(=O)C([NH3+])C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)[O- ])C |
| InChI: | InChI=1/C17H33N5O6/c1-9(2)13(19)16(27)22-14(10(3)23)17(28)21-11(6-4-5-7-18)15(26)20-8-12(24)25/h9-11,13-14,23H,4-8,18-19H2,1-3H3,(H,20,26)(H,21,28)(H,22,27)(H,24,25)/p+1/t10-,11+,13+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.4429 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.488 g/mol | logS: -1.15921 | SlogP: -5.1184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0487905 | Sterimol/B1: 3.2706 | Sterimol/B2: 3.38323 | Sterimol/B3: 6.03257 | |||
| Sterimol/B4: 8.53891 | Sterimol/L: 18.3677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.103 | Positive charged surface: 512.479 | Negative charged surface: 194.625 | Volume: 393.125 | |||
| Hydrophobic surface: 320.642 | Hydrophilic surface: 386.461 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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