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| SMILES: | O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C([NH3+])C1N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C16H21N3O9/c1-7(20)25-6-10-13(26-8(2)21)14(27-9(3)22)12(17)15(28-10)19-5-4-11(23)18-16(19)24/h4-5,10,12-15H,6,17H2,1-3H3,(H,18,23,24)/p+1/t10-,12-,13+,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=8.93455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.364 g/mol | logS: -1.39283 | SlogP: -2.1862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.210071 | Sterimol/B1: 1.969 | Sterimol/B2: 4.04409 | Sterimol/B3: 5.06125 | |||
| Sterimol/B4: 9.99394 | Sterimol/L: 12.9377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.316 | Positive charged surface: 377.218 | Negative charged surface: 231.099 | Volume: 341.375 | |||
| Hydrophobic surface: 361.405 | Hydrophilic surface: 246.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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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