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| SMILES: | S(OC1C2OC(OCC2OC(OCc2ccccc2)C1NC(=O)C)c1ccccc1)(=O)(=O)C |
| InChI: | InChI=1/C23H27NO8S/c1-15(25)24-19-21(32-33(2,26)27)20-18(14-29-22(31-20)17-11-7-4-8-12-17)30-23(19)28-13-16-9-5-3-6-10-16/h3-12,18-23H,13-14H2,1-2H3,(H,24,25)/t18-,19-,20+,21-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=100.441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.534 g/mol | logS: -4.3017 | SlogP: 2.2537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175828 | Sterimol/B1: 2.34864 | Sterimol/B2: 2.53584 | Sterimol/B3: 7.25613 | |||
| Sterimol/B4: 9.43926 | Sterimol/L: 18.2974 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.884 | Positive charged surface: 411.728 | Negative charged surface: 324.156 | Volume: 421.875 | |||
| Hydrophobic surface: 601.661 | Hydrophilic surface: 134.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.