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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1n1cc(nc1)CCN(C(=O)\C=C\c1ccccc1)C |
| InChI: | InChI=1/C21H26N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-28H,9-10,12H2,1H3/q-1/b8-7+/t16-,18-,19+,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.4525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.454 g/mol | logS: -1.84493 | SlogP: 0.10347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0230143 | Sterimol/B1: 2.57381 | Sterimol/B2: 3.08909 | Sterimol/B3: 4.57984 | |||
| Sterimol/B4: 6.52645 | Sterimol/L: 23.0422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.276 | Positive charged surface: 470.116 | Negative charged surface: 239.16 | Volume: 391.375 | |||
| Hydrophobic surface: 506.316 | Hydrophilic surface: 202.96 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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