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| SMILES: | O=C(NC(CC(=O)[O-])C=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)[O-])C CC(=O)[O-])C(C)C |
| InChI: | InChI=1/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/p-3/t11-,12+,13+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=48.9533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.453 g/mol | logS: -1.66788 | SlogP: -6.3895 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.140229 | Sterimol/B1: 3.02441 | Sterimol/B2: 5.45944 | Sterimol/B3: 7.14783 | |||
| Sterimol/B4: 8.19056 | Sterimol/L: 18.2125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.006 | Positive charged surface: 408.428 | Negative charged surface: 369.578 | Volume: 434.625 | |||
| Hydrophobic surface: 309.632 | Hydrophilic surface: 468.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| 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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