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| SMILES: | OC(=O)c1ccccc1Cc1ccc2c(CCCC2)c1C |
| InChI: | InChI=1/C19H20O2/c1-13-15(11-10-14-6-2-4-8-17(13)14)12-16-7-3-5-9-18(16)19(20)21/h3,5,7,9-11H,2,4,6,8,12H2,1H3,(H,20,21) |
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Potential Energy Epot(MMFF94)=76.2245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.367 g/mol | logS: -5.82082 | SlogP: 4.16273 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153444 | Sterimol/B1: 2.51434 | Sterimol/B2: 2.5355 | Sterimol/B3: 5.30667 | |||
| Sterimol/B4: 6.20602 | Sterimol/L: 14.6649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.603 | Positive charged surface: 331.827 | Negative charged surface: 176.776 | Volume: 286.625 | |||
| Hydrophobic surface: 424.893 | Hydrophilic surface: 83.71 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
