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| SMILES: | O=C(CCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NC(CCC(=O)C=[N+]=[N- ])C(=O)[O-])C=[N+]=[N-] |
| InChI: | InChI=1/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13H,1-6,18H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/p-1/t11-,12-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=32.5758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.404 g/mol | logS: -1.53704 | SlogP: -5.8537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124537 | Sterimol/B1: 4.70438 | Sterimol/B2: 5.64613 | Sterimol/B3: 5.7902 | |||
| Sterimol/B4: 9.49115 | Sterimol/L: 18.5904 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.721 | Positive charged surface: 356.224 | Negative charged surface: 409.497 | Volume: 388.625 | |||
| Hydrophobic surface: 261.534 | Hydrophilic surface: 504.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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