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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)CNC(OCc2ccccc2)=O)C1O |
| InChI: | InChI=1/C16H22N2O8/c19-7-10-13(21)14(22)12(15(23)26-10)18-11(20)6-17-16(24)25-8-9-4-2-1-3-5-9/h1-5,10,12-15,19,21-23H,6-8H2,(H,17,24)(H,18,20)/t10-,12-,13+,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.358 g/mol | logS: -1.14245 | SlogP: -1.9047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0404029 | Sterimol/B1: 2.86351 | Sterimol/B2: 3.03132 | Sterimol/B3: 4.4021 | |||
| Sterimol/B4: 5.82257 | Sterimol/L: 20.2494 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.492 | Positive charged surface: 442.493 | Negative charged surface: 205.999 | Volume: 324.375 | |||
| Hydrophobic surface: 355.555 | Hydrophilic surface: 292.937 | |||||
| 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.