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| SMILES: | O1C2C(C(C[NH+]3CCN(CC3)c3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C25H34N2O3/c1-17-7-6-8-18-15-21-22(23(28)25(17,18)2)20(24(29)30-21)16-26-11-13-27(14-12-26)19-9-4-3-5-10-19/h3-5,8-10,17,20-23,28H,6-7,11-16H2,1-2H3/p+1/t17-,20+,21+,22+,23-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=115.729 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.566 g/mol | logS: -3.60275 | SlogP: 1.6765 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0639398 | Sterimol/B1: 2.39688 | Sterimol/B2: 2.55168 | Sterimol/B3: 5.00824 | |||
| Sterimol/B4: 7.54766 | Sterimol/L: 19.5265 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.942 | Positive charged surface: 481.707 | Negative charged surface: 189.235 | Volume: 419.625 | |||
| Hydrophobic surface: 528.825 | Hydrophilic surface: 142.117 | |||||
| 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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