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| SMILES: | OC(=O)C1[NH+](CCCC1)C(c1cc(ccc1C)C)c1ccccc1C |
| InChI: | InChI=1/C22H27NO2/c1-15-11-12-17(3)19(14-15)21(18-9-5-4-8-16(18)2)23-13-7-6-10-20(23)22(24)25/h4-5,8-9,11-12,14,20-21H,6-7,10,13H2,1-3H3,(H,24,25)/p+1/t20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.2312 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.471 g/mol | logS: -5.17159 | SlogP: 3.31876 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.511549 | Sterimol/B1: 2.8749 | Sterimol/B2: 4.1571 | Sterimol/B3: 6.99181 | |||
| Sterimol/B4: 7.38651 | Sterimol/L: 12.6469 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.956 | Positive charged surface: 377.556 | Negative charged surface: 204.4 | Volume: 358 | |||
| Hydrophobic surface: 515.514 | Hydrophilic surface: 66.442 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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