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| SMILES: | FC1C([O-])C(OC1COC(=O)c1ccccc1)n1c2ncnc(NC(=O)c3ccccc3)c2nc1 |
| InChI: | InChI=1/C24H19FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23H,11H2,(H,26,27,29,32)/q-1/t16-,17+,19+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.845 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.444 g/mol | logS: -6.18815 | SlogP: 3.4856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0480208 | Sterimol/B1: 2.69029 | Sterimol/B2: 3.53447 | Sterimol/B3: 5.23564 | |||
| Sterimol/B4: 9.18996 | Sterimol/L: 20.7698 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.712 | Positive charged surface: 432.746 | Negative charged surface: 321.966 | Volume: 417.375 | |||
| Hydrophobic surface: 528.503 | Hydrophilic surface: 226.209 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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