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| SMILES: | O1C(CO)C(O)CC1N1C=CC(=NC1=O)NC1c2c(cccc2)C(O)C(O)C1O |
| InChI: | InChI=1/C19H23N3O7/c23-8-12-11(24)7-14(29-12)22-6-5-13(21-19(22)28)20-15-9-3-1-2-4-10(9)16(25)18(27)17(15)26/h1-6,11-12,14-18,23-27H,7-8H2,(H,20,21,28)/t11-,12-,14-,15-,16+,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=104.671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.407 g/mol | logS: -1.65341 | SlogP: -0.9069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0761109 | Sterimol/B1: 2.55632 | Sterimol/B2: 4.15393 | Sterimol/B3: 4.44126 | |||
| Sterimol/B4: 7.53606 | Sterimol/L: 17.5898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.67 | Positive charged surface: 442.171 | Negative charged surface: 183.498 | Volume: 353.5 | |||
| Hydrophobic surface: 376.658 | Hydrophilic surface: 249.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.