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| SMILES: | O(CCN(CC)CC)c1ccc(cc1)C(O)(C1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C25H35NO2/c1-3-26(4-2)19-20-28-24-17-15-23(16-18-24)25(27,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5,7-8,11-12,15-18,22,27H,3-4,6,9-10,13-14,19-20H2,1-2H3/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.56 g/mol | logS: -5.70086 | SlogP: 5.5349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0938638 | Sterimol/B1: 2.71065 | Sterimol/B2: 4.84786 | Sterimol/B3: 5.51291 | |||
| Sterimol/B4: 7.52863 | Sterimol/L: 17.4213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.065 | Positive charged surface: 497.842 | Negative charged surface: 202.223 | Volume: 410.25 | |||
| Hydrophobic surface: 635.599 | Hydrophilic surface: 64.466 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
