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| SMILES: | O1C(CO)C(O)C(O)C(O)C1NC(=O)NC(=O)C(CC)c1ccccc1 |
| InChI: | InChI=1/C17H24N2O7/c1-2-10(9-6-4-3-5-7-9)15(24)18-17(25)19-16-14(23)13(22)12(21)11(8-20)26-16/h3-7,10-14,16,20-23H,2,8H2,1H3,(H2,18,19,24,25)/t10-,11-,12-,13+,14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.9213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.386 g/mol | logS: -1.90005 | SlogP: -1.1941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0819164 | Sterimol/B1: 2.49748 | Sterimol/B2: 3.73194 | Sterimol/B3: 6.33482 | |||
| Sterimol/B4: 6.33817 | Sterimol/L: 17.6276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.968 | Positive charged surface: 425.718 | Negative charged surface: 206.249 | Volume: 333 | |||
| Hydrophobic surface: 352.597 | Hydrophilic surface: 279.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.