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| SMILES: | Clc1ccccc1C[NH+]1CCC2(O)C(CCCC2)C1c1ccc(OC)cc1 |
| InChI: | InChI=1/C23H28ClNO2/c1-27-19-11-9-17(10-12-19)22-20-7-4-5-13-23(20,26)14-15-25(22)16-18-6-2-3-8-21(18)24/h2-3,6,8-12,20,22,26H,4-5,7,13-16H2,1H3/p+1/t20-,22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=61.7996 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: 0.173823 | Sterimol/B1: 2.53506 | Sterimol/B2: 3.51398 | Sterimol/B3: 4.86142 | |||
| Sterimol/B4: 12.0483 | Sterimol/L: 15.0467 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.096 | Positive charged surface: 446.011 | Negative charged surface: 186.085 | Volume: 388.5 | |||
| Hydrophobic surface: 589.499 | Hydrophilic surface: 42.597 | |||||
| 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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