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| SMILES: | O1C(CO)C(O)C(OC(=O)C)C(NC(=O)C)C1OCc1ccccc1 |
| InChI: | InChI=1/C17H23NO7/c1-10(20)18-14-16(24-11(2)21)15(22)13(8-19)25-17(14)23-9-12-6-4-3-5-7-12/h3-7,13-17,19,22H,8-9H2,1-2H3,(H,18,20)/t13-,14+,15+,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.371 g/mol | logS: -1.86367 | SlogP: -0.0159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.163293 | Sterimol/B1: 2.01159 | Sterimol/B2: 2.55791 | Sterimol/B3: 6.41589 | |||
| Sterimol/B4: 9.36306 | Sterimol/L: 16.6049 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.226 | Positive charged surface: 411.786 | Negative charged surface: 214.44 | Volume: 327.5 | |||
| Hydrophobic surface: 473.774 | Hydrophilic surface: 152.452 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.