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| SMILES: | O1C2C(C=3C(CCCC=3)C1c1ccccc1OCC(=O)[O-])CCCC2 |
| InChI: | InChI=1/C21H26O4/c22-20(23)13-24-18-11-5-4-10-17(18)21-16-9-2-1-7-14(16)15-8-3-6-12-19(15)25-21/h4-5,7,10-11,15-16,19,21H,1-3,6,8-9,12-13H2,(H,22,23)/p-1/t15-,16+,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.6044 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.427 g/mol | logS: -4.31553 | SlogP: 3.2674 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.28861 | Sterimol/B1: 2.2048 | Sterimol/B2: 2.66264 | Sterimol/B3: 7.43785 | |||
| Sterimol/B4: 7.67334 | Sterimol/L: 13.7587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.671 | Positive charged surface: 388.858 | Negative charged surface: 182.813 | Volume: 337.875 | |||
| Hydrophobic surface: 469.737 | Hydrophilic surface: 101.934 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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