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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC)CC(O)=O |
| InChI: | InChI=1/C21H23NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,14,19H,2,7,12-13H2,1H3,(H,22,25)(H,23,24)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.4079 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.418 g/mol | logS: -5.0146 | SlogP: 4.1685 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.038048 | Sterimol/B1: 2.36192 | Sterimol/B2: 3.0478 | Sterimol/B3: 3.33477 | |||
| Sterimol/B4: 9.45134 | Sterimol/L: 15.2555 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.483 | Positive charged surface: 390.356 | Negative charged surface: 233.826 | Volume: 345.125 | |||
| Hydrophobic surface: 489.747 | Hydrophilic surface: 143.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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
