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| SMILES: | FC1=CN(C2OC(C(NC(=O)C(N)C(O)C(O)COC(=O)N)C(=O)[O-])C(O)C2O)C (=O)NC1=O |
| InChI: | InChI=1/C16H22FN5O12/c17-3-1-22(16(32)21-11(3)27)13-9(26)8(25)10(34-13)6(14(29)30)20-12(28)5(18)7(24)4(23)2-33-15(19)31/h1,4-10,13,23-26H,2,18H2,(H2,19,31)(H,20,28)(H,29,30)(H,21,27,32)/p-1/t4-,5-,6+,7-,8+,9-,10+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.0678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.365 g/mol | logS: -0.53395 | SlogP: -6.7162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0784028 | Sterimol/B1: 3.27551 | Sterimol/B2: 4.8525 | Sterimol/B3: 4.98922 | |||
| Sterimol/B4: 6.10828 | Sterimol/L: 18.526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.561 | Positive charged surface: 380.025 | Negative charged surface: 297.536 | Volume: 378.875 | |||
| Hydrophobic surface: 186.371 | Hydrophilic surface: 491.19 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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