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| SMILES: | O(Cc1ccccc1)C(C(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(=O)[O-]) C |
| InChI: | InChI=1/C25H32N2O6/c1-17(32-16-19-13-9-6-10-14-19)21(27-24(31)33-25(2,3)4)22(28)26-20(23(29)30)15-18-11-7-5-8-12-18/h5-14,17,20-21H,15-16H2,1-4H3,(H,26,28)(H,27,31)(H,29,30)/p-1/t17-,20+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.6272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.531 g/mol | logS: -5.31754 | SlogP: 2.22877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.072372 | Sterimol/B1: 2.45591 | Sterimol/B2: 3.03047 | Sterimol/B3: 3.91791 | |||
| Sterimol/B4: 10.1264 | Sterimol/L: 17.7494 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.366 | Positive charged surface: 436.717 | Negative charged surface: 278.649 | Volume: 450 | |||
| Hydrophobic surface: 531.112 | Hydrophilic surface: 184.254 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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