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| SMILES: | FC1=CN(C2OC(CO)C(O)C(O)C2NC(OCc2ccccc2)=O)C(=O)NC1=O |
| InChI: | InChI=1/C18H20FN3O8/c19-10-6-22(17(27)21-15(10)26)16-12(14(25)13(24)11(7-23)30-16)20-18(28)29-8-9-4-2-1-3-5-9/h1-6,11-14,16,23-25H,7-8H2,(H,20,28)(H,21,26,27)/t11-,12+,13+,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.5947 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.369 g/mol | logS: -2.27818 | SlogP: -0.5416 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.187826 | Sterimol/B1: 3.23334 | Sterimol/B2: 4.41489 | Sterimol/B3: 5.56473 | |||
| Sterimol/B4: 7.67707 | Sterimol/L: 15.3376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.867 | Positive charged surface: 398.289 | Negative charged surface: 254.578 | Volume: 350.25 | |||
| Hydrophobic surface: 386.886 | Hydrophilic surface: 265.981 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.