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| SMILES: | O(C)c1ccccc1C1N(CCC2(O)C1CCCC2)C(=O)c1ccc(OC)cc1OC |
| InChI: | InChI=1/C25H31NO5/c1-29-17-11-12-19(22(16-17)31-3)24(27)26-15-14-25(28)13-7-6-9-20(25)23(26)18-8-4-5-10-21(18)30-2/h4-5,8,10-12,16,20,23,28H,6-7,9,13-15H2,1-3H3/t20-,23-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=203.393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.525 g/mol | logS: -4.83783 | SlogP: 4.3164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.216947 | Sterimol/B1: 3.67829 | Sterimol/B2: 5.00864 | Sterimol/B3: 5.42824 | |||
| Sterimol/B4: 8.69862 | Sterimol/L: 16.33 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.038 | Positive charged surface: 542.9 | Negative charged surface: 134.138 | Volume: 411.5 | |||
| Hydrophobic surface: 631.407 | Hydrophilic surface: 45.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.