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| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)CC(C)(C)C)C=1)C(= O)N |
| InChI: | InChI=1/C23H33N3O6/c1-23(2,3)12-19(28)25-16-10-14(11-18(27)20(16)29)22(31)26-17(21(24)30)9-13-5-7-15(32-4)8-6-13/h5-8,10,16-18,20,27,29H,9,11-12H2,1-4H3,(H2,24,30)(H,25,28)(H,26,31)/t16-,17+,18-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.838 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.532 g/mol | logS: -3.98987 | SlogP: 0.18067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110672 | Sterimol/B1: 3.18884 | Sterimol/B2: 5.29154 | Sterimol/B3: 6.90134 | |||
| Sterimol/B4: 7.06869 | Sterimol/L: 19.3781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.69 | Positive charged surface: 519.863 | Negative charged surface: 235.826 | Volume: 429.875 | |||
| Hydrophobic surface: 453.269 | Hydrophilic surface: 302.421 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.