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| SMILES: | Clc1ccccc1C[NH+]1CCC2(O)C(CCCC2)C1c1ccccc1OC |
| InChI: | InChI=1/C23H28ClNO2/c1-27-21-12-5-3-9-18(21)22-19-10-6-7-13-23(19,26)14-15-25(22)16-17-8-2-4-11-20(17)24/h2-5,8-9,11-12,19,22,26H,6-7,10,13-16H2,1H3/p+1/t19-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.5353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.943 g/mol | logS: -5.27828 | SlogP: 4.1617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.261466 | Sterimol/B1: 2.29793 | Sterimol/B2: 2.60167 | Sterimol/B3: 7.34885 | |||
| Sterimol/B4: 9.41247 | Sterimol/L: 14.9493 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.317 | Positive charged surface: 432.684 | Negative charged surface: 194.633 | Volume: 387.375 | |||
| Hydrophobic surface: 600.347 | Hydrophilic surface: 26.97 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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