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| SMILES: | OC1CCC2C3C(c4c(cc(O)cc4)CC3)C(CC12C)C[NH+]1CC1 |
| InChI: | InChI=1/C21H29NO2/c1-21-11-14(12-22-8-9-22)20-16-5-3-15(23)10-13(16)2-4-17(20)18(21)6-7-19(21)24/h3,5,10,14,17-20,23-24H,2,4,6-9,11-12H2,1H3/p+1/t14-,17-,18-,19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.476 g/mol | logS: -3.48839 | SlogP: 1.73377 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.15277 | Sterimol/B1: 2.04405 | Sterimol/B2: 4.34163 | Sterimol/B3: 5.6173 | |||
| Sterimol/B4: 7.99436 | Sterimol/L: 14.3145 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.234 | Positive charged surface: 439.089 | Negative charged surface: 127.145 | Volume: 342.75 | |||
| Hydrophobic surface: 450.084 | Hydrophilic surface: 116.15 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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