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| SMILES: | O(CC[NH+](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/p+1/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.9003 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.568 g/mol | logS: -5.67647 | SlogP: 4.1178 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0735025 | Sterimol/B1: 2.59014 | Sterimol/B2: 3.59174 | Sterimol/B3: 5.17926 | |||
| Sterimol/B4: 8.89109 | Sterimol/L: 17.3593 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.316 | Positive charged surface: 523.454 | Negative charged surface: 187.863 | Volume: 421.5 | |||
| Hydrophobic surface: 636.277 | Hydrophilic surface: 75.039 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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