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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+](CC(O)(C)c2ccccc2)C)C1=O |
| InChI: | InChI=1/C25H35NO3/c1-17-9-8-12-24(2)14-22-19(13-21(17)24)20(23(27)29-22)15-26(4)16-25(3,28)18-10-6-5-7-11-18/h5-7,10-11,19-22,28H,1,8-9,12-16H2,2-4H3/p+1/t19-,20-,21+,22-,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.78 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.567 g/mol | logS: -5.15421 | SlogP: 3.0345 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0545363 | Sterimol/B1: 2.12025 | Sterimol/B2: 3.97973 | Sterimol/B3: 5.1398 | |||
| Sterimol/B4: 5.34379 | Sterimol/L: 19.7975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.922 | Positive charged surface: 480.454 | Negative charged surface: 192.469 | Volume: 421.875 | |||
| Hydrophobic surface: 529.83 | Hydrophilic surface: 143.092 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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