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| SMILES: | OC(C(C(=O)[O-])c1ccccc1)(CCCCCC)C |
| InChI: | InChI=1/C16H24O3/c1-3-4-5-9-12-16(2,19)14(15(17)18)13-10-7-6-8-11-13/h6-8,10-11,14,19H,3-5,9,12H2,1-2H3,(H,17,18)/p-1/t14-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=35.7835 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.357 g/mol | logS: -4.26529 | SlogP: 2.2415 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0688917 | Sterimol/B1: 3.23994 | Sterimol/B2: 3.51949 | Sterimol/B3: 3.88965 | |||
| Sterimol/B4: 5.47055 | Sterimol/L: 17.7396 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.084 | Positive charged surface: 343.891 | Negative charged surface: 189.192 | Volume: 279.375 | |||
| Hydrophobic surface: 414.178 | Hydrophilic surface: 118.906 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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