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| SMILES: | OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C[NH+]1CCCCC1 |
| InChI: | InChI=1/C24H35NO2/c1-23-11-9-20-19-8-6-18(26)15-17(19)5-7-21(20)22(23)10-12-24(23,27)16-25-13-3-2-4-14-25/h6,8,15,20-22,26-27H,2-5,7,9-14,16H2,1H3/p+1/t20-,21+,22+,23+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=90.5859 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.557 g/mol | logS: -4.84604 | SlogP: 3.04817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0613217 | Sterimol/B1: 2.18911 | Sterimol/B2: 3.80161 | Sterimol/B3: 5.15066 | |||
| Sterimol/B4: 5.21794 | Sterimol/L: 19.0754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.531 | Positive charged surface: 481.581 | Negative charged surface: 138.95 | Volume: 391.875 | |||
| Hydrophobic surface: 528.579 | Hydrophilic surface: 91.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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