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| SMILES: | OC1c2c(CCCC1CC(O)=O)cccc2 |
| InChI: | InChI=1/C13H16O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7,10,13,16H,3,5-6,8H2,(H,14,15)/t10-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.2711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 220.268 g/mol | logS: -2.3243 | SlogP: 2.24267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173276 | Sterimol/B1: 2.63165 | Sterimol/B2: 3.72216 | Sterimol/B3: 4.95871 | |||
| Sterimol/B4: 5.11138 | Sterimol/L: 12.8766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 419.053 | Positive charged surface: 269.635 | Negative charged surface: 149.418 | Volume: 214.25 | |||
| Hydrophobic surface: 295.675 | Hydrophilic surface: 123.378 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
