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| SMILES: | O1C(COC(=O)CCC)C(OC(=O)CCC)C(O)C1N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C17H25N3O7/c1-3-5-12(21)25-9-10-15(27-13(22)6-4-2)14(23)16(26-10)20-8-7-11(18)19-17(20)24/h7-8,10,14-16,23H,3-6,9H2,1-2H3,(H2,18,19,24)/t10-,14+,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.7928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.401 g/mol | logS: -2.74253 | SlogP: 0.4339 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0701941 | Sterimol/B1: 3.51574 | Sterimol/B2: 3.64406 | Sterimol/B3: 5.38837 | |||
| Sterimol/B4: 10.9904 | Sterimol/L: 17.01 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.615 | Positive charged surface: 475.407 | Negative charged surface: 201.207 | Volume: 349.125 | |||
| Hydrophobic surface: 411.257 | Hydrophilic surface: 265.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.