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| SMILES: | O(Cc1ccccc1)C(=O)CC(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)N |
| InChI: | InChI=1/C22H33N3O6/c1-14(2)11-17(25-21(29)31-22(3,4)5)20(28)24-16(19(23)27)12-18(26)30-13-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H2,23,27)(H,24,28)(H,25,29)/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.3469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.521 g/mol | logS: -4.8901 | SlogP: 2.2958 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.136807 | Sterimol/B1: 2.20678 | Sterimol/B2: 5.22722 | Sterimol/B3: 7.067 | |||
| Sterimol/B4: 7.35391 | Sterimol/L: 19.1474 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.798 | Positive charged surface: 508.846 | Negative charged surface: 269.952 | Volume: 427.5 | |||
| Hydrophobic surface: 513.331 | Hydrophilic surface: 265.467 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.