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| SMILES: | OC1(CCC(CC1)c1ccc(O)cc1)C(CC)C(=O)[O-] |
| InChI: | InChI=1/C16H22O4/c1-2-14(15(18)19)16(20)9-7-12(8-10-16)11-3-5-13(17)6-4-11/h3-6,12,14,17,20H,2,7-10H2,1H3,(H,18,19)/p-1/t12-,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.9727 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 277.34 g/mol | logS: -2.85455 | SlogP: 1.557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129893 | Sterimol/B1: 2.0911 | Sterimol/B2: 3.31634 | Sterimol/B3: 4.71524 | |||
| Sterimol/B4: 6.74161 | Sterimol/L: 13.7611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 494.583 | Positive charged surface: 299.918 | Negative charged surface: 194.664 | Volume: 273.25 | |||
| Hydrophobic surface: 341.353 | Hydrophilic surface: 153.23 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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