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| SMILES: | O(CC)c1ccc(NC(=O)c2cc(C(=O)[O-])c(cc2C(=O)[O-])C(=O)Nc2ccc(O CC)cc2)cc1 |
| InChI: | InChI=1/C26H24N2O8/c1-3-35-17-9-5-15(6-10-17)27-23(29)19-13-22(26(33)34)20(14-21(19)25(31)32)24(30)28-16-7-11-18(12-8-16)36-4-2/h5-14H,3-4H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2 |
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Potential Energy Epot(MMFF94)=71.1781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.468 g/mol | logS: -6.53974 | SlogP: 1.7156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00486619 | Sterimol/B1: 2.91885 | Sterimol/B2: 3.20744 | Sterimol/B3: 4.77298 | |||
| Sterimol/B4: 5.48822 | Sterimol/L: 27.4419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.288 | Positive charged surface: 439.635 | Negative charged surface: 349.653 | Volume: 440.375 | |||
| Hydrophobic surface: 531.7 | Hydrophilic surface: 257.588 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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