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| SMILES: | O(C)c1cc(ccc1OC)CNC(=O)COC(=O)CC1C2CC(C1)CC2 |
| InChI: | InChI=1/C20H27NO5/c1-24-17-6-4-14(9-18(17)25-2)11-21-19(22)12-26-20(23)10-16-8-13-3-5-15(16)7-13/h4,6,9,13,15-16H,3,5,7-8,10-12H2,1-2H3,(H,21,22)/t13-,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.49 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.438 g/mol | logS: -5.13631 | SlogP: 2.9559 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0402371 | Sterimol/B1: 2.44117 | Sterimol/B2: 2.64871 | Sterimol/B3: 5.22249 | |||
| Sterimol/B4: 7.13975 | Sterimol/L: 21.1376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.058 | Positive charged surface: 522.738 | Negative charged surface: 149.32 | Volume: 353.375 | |||
| Hydrophobic surface: 566.866 | Hydrophilic surface: 105.192 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.