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| SMILES: | Oc1cc2CCC3C4CCC(C([NH3+])C)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C20H29NO/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11-12,16-19,22H,3,5,7-10,21H2,1-2H3/p+1/t12-,16-,17-,18+,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.0546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.466 g/mol | logS: -5.74524 | SlogP: 3.49487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736701 | Sterimol/B1: 2.21179 | Sterimol/B2: 3.23538 | Sterimol/B3: 3.69659 | |||
| Sterimol/B4: 6.38308 | Sterimol/L: 16.3605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.906 | Positive charged surface: 398.438 | Negative charged surface: 129.468 | Volume: 323.75 | |||
| Hydrophobic surface: 391.724 | Hydrophilic surface: 136.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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