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| SMILES: | O(C)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)C1CCCCC1 |
| InChI: | InChI=1/C26H35NO2/c1-29-24-16-14-23(15-17-24)26(28,22-12-6-3-7-13-22)25(20-27-18-8-9-19-27)21-10-4-2-5-11-21/h2,4-5,10-11,14-17,22,25,28H,3,6-9,12-13,18-20H2,1H3/t25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=144.847 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.571 g/mol | logS: -5.53485 | SlogP: 5.6542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153161 | Sterimol/B1: 3.64973 | Sterimol/B2: 3.93688 | Sterimol/B3: 4.12629 | |||
| Sterimol/B4: 9.69656 | Sterimol/L: 15.9159 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.535 | Positive charged surface: 505.578 | Negative charged surface: 145.957 | Volume: 411.625 | |||
| Hydrophobic surface: 623.997 | Hydrophilic surface: 27.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
