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| SMILES: | O(C(=O)c1ccc(cc1)CC)CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C21H23NO3/c1-2-15-10-12-17(13-11-15)21(24)25-14-20(23)22-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,19H,2,5,7,9,14H2,1H3,(H,22,23)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.2723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.419 g/mol | logS: -5.59708 | SlogP: 3.69504 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0395616 | Sterimol/B1: 3.46885 | Sterimol/B2: 3.76672 | Sterimol/B3: 3.87799 | |||
| Sterimol/B4: 5.86529 | Sterimol/L: 18.9369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.024 | Positive charged surface: 400.524 | Negative charged surface: 231.5 | Volume: 338.5 | |||
| Hydrophobic surface: 533.598 | Hydrophilic surface: 98.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.