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| SMILES: | O1C(CO)C(O)C(O)C(O)C1NC(=O)NC(=O)\C=C\c1ccc(N(C)C)cc1 |
| InChI: | InChI=1/C18H25N3O7/c1-21(2)11-6-3-10(4-7-11)5-8-13(23)19-18(27)20-17-16(26)15(25)14(24)12(9-22)28-17/h3-8,12,14-17,22,24-26H,9H2,1-2H3,(H2,19,20,23,27)/b8-5+/t12-,14+,15+,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=113.688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.412 g/mol | logS: -1.55482 | SlogP: -1.6085 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552627 | Sterimol/B1: 4.18704 | Sterimol/B2: 4.2864 | Sterimol/B3: 4.31642 | |||
| Sterimol/B4: 5.30655 | Sterimol/L: 20.5536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.143 | Positive charged surface: 488.074 | Negative charged surface: 189.069 | Volume: 359.375 | |||
| Hydrophobic surface: 409.706 | Hydrophilic surface: 267.437 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.