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| SMILES: | O1CC[NH+](CC1)CC(C(O)(C1CCCCC1)c1ccc(OC)cc1)c1ccccc1 |
| InChI: | InChI=1/C26H35NO3/c1-29-24-14-12-23(13-15-24)26(28,22-10-6-3-7-11-22)25(21-8-4-2-5-9-21)20-27-16-18-30-19-17-27/h2,4-5,8-9,12-15,22,25,28H,3,6-7,10-11,16-20H2,1H3/p+1/t25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=115.785 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.578 g/mol | logS: -5.24956 | SlogP: 3.4735 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.309641 | Sterimol/B1: 2.53126 | Sterimol/B2: 4.67077 | Sterimol/B3: 6.17315 | |||
| Sterimol/B4: 11.9952 | Sterimol/L: 14.3895 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.728 | Positive charged surface: 545.77 | Negative charged surface: 142.958 | Volume: 432.5 | |||
| Hydrophobic surface: 634.347 | Hydrophilic surface: 54.381 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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