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| SMILES: | OC1(CC([NH+](CC1C)Cc1ccccc1)C)C1CCCCC1 |
| InChI: | InChI=1/C20H31NO/c1-16-14-21(15-18-9-5-3-6-10-18)17(2)13-20(16,22)19-11-7-4-8-12-19/h3,5-6,9-10,16-17,19,22H,4,7-8,11-15H2,1-2H3/p+1/t16-,17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.7833 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.482 g/mol | logS: -4.28513 | SlogP: 3.0776 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0970397 | Sterimol/B1: 2.22726 | Sterimol/B2: 3.49352 | Sterimol/B3: 4.22208 | |||
| Sterimol/B4: 7.5045 | Sterimol/L: 16.2475 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.466 | Positive charged surface: 415.986 | Negative charged surface: 147.479 | Volume: 338 | |||
| Hydrophobic surface: 499.429 | Hydrophilic surface: 64.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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