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| SMILES: | O(c1ccc(NC(=O)CC(NCCCOC(C)C)C(O)=O)cc1)c1ccccc1 |
| InChI: | InChI=1/C22H28N2O5/c1-16(2)28-14-6-13-23-20(22(26)27)15-21(25)24-17-9-11-19(12-10-17)29-18-7-4-3-5-8-18/h3-5,7-12,16,20,23H,6,13-15H2,1-2H3,(H,24,25)(H,26,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.4702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.475 g/mol | logS: -4.01321 | SlogP: 3.6654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0611516 | Sterimol/B1: 2.43829 | Sterimol/B2: 3.11383 | Sterimol/B3: 5.27748 | |||
| Sterimol/B4: 10.3052 | Sterimol/L: 18.3896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.758 | Positive charged surface: 488.238 | Negative charged surface: 255.52 | Volume: 396.25 | |||
| Hydrophobic surface: 566.068 | Hydrophilic surface: 177.69 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.