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| SMILES: | O(CCC(=O)NC1CCCc2c1cccc2)c1ccc(OCC)cc1 |
| InChI: | InChI=1/C21H25NO3/c1-2-24-17-10-12-18(13-11-17)25-15-14-21(23)22-20-9-5-7-16-6-3-4-8-19(16)20/h3-4,6,8,10-13,20H,2,5,7,9,14-15H2,1H3,(H,22,23)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.6971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.435 g/mol | logS: -4.5361 | SlogP: 4.14347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0435408 | Sterimol/B1: 2.88923 | Sterimol/B2: 4.00354 | Sterimol/B3: 4.71613 | |||
| Sterimol/B4: 5.57121 | Sterimol/L: 19.7491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.036 | Positive charged surface: 435.827 | Negative charged surface: 210.209 | Volume: 344.375 | |||
| Hydrophobic surface: 574.538 | Hydrophilic surface: 71.498 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: no related molecules available.