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| SMILES: | OC1CCC2C3C(CCC12C)C1(C(CC([NH3+])CC1)CC3)C |
| InChI: | InChI=1/C19H33NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,21H,3-11,20H2,1-2H3/p+1/t12-,13+,14+,15-,16-,17+,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=87.511 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.487 g/mol | logS: -4.52193 | SlogP: 3.0005 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185471 | Sterimol/B1: 2.33643 | Sterimol/B2: 3.86071 | Sterimol/B3: 4.80547 | |||
| Sterimol/B4: 5.47556 | Sterimol/L: 13.8742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.058 | Positive charged surface: 400.531 | Negative charged surface: 90.5265 | Volume: 320.375 | |||
| Hydrophobic surface: 374.496 | Hydrophilic surface: 116.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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