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| SMILES: | O1C(CO)C(O)C(O)C([O-])C1N1C(=O)C(CC)(c2ccccc2)C(=O)NC1=O |
| InChI: | InChI=1/C18H21N2O8/c1-2-18(9-6-4-3-5-7-9)15(25)19-17(27)20(16(18)26)14-13(24)12(23)11(22)10(8-21)28-14/h3-7,10-14,21-23H,2,8H2,1H3,(H,19,25,27)/q-1/t10-,11-,12+,13-,14-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.6547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.372 g/mol | logS: -2.27629 | SlogP: -1.3491 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109075 | Sterimol/B1: 2.37743 | Sterimol/B2: 3.1248 | Sterimol/B3: 4.91533 | |||
| Sterimol/B4: 8.60595 | Sterimol/L: 15.0261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.411 | Positive charged surface: 326.369 | Negative charged surface: 253.042 | Volume: 339.375 | |||
| Hydrophobic surface: 320.446 | Hydrophilic surface: 258.965 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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: 1 | ||||
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