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| SMILES: | OC1CC2(C(CC1[NH3+])CCC1C3CCC(=O)C3(CCC12)C)C |
| InChI: | InChI=1/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,21H,3-10,20H2,1-2H3/p+1/t11-,12-,13-,14-,15-,16-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.1561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.47 g/mol | logS: -3.69836 | SlogP: 2.1795 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155257 | Sterimol/B1: 2.66731 | Sterimol/B2: 3.03188 | Sterimol/B3: 4.73784 | |||
| Sterimol/B4: 5.82115 | Sterimol/L: 13.8949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.861 | Positive charged surface: 403.84 | Negative charged surface: 111.021 | Volume: 323.375 | |||
| Hydrophobic surface: 355.539 | Hydrophilic surface: 159.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| 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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