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| SMILES: | FC1C2=CC(=O)C=CC2(C2C(C3CC(C)C(C(=O)C(=O)[O-])C3(CC2O)C)C1)C |
| InChI: | InChI=1/C22H27FO5/c1-10-6-13-12-8-15(23)14-7-11(24)4-5-21(14,2)18(12)16(25)9-22(13,3)17(10)19(26)20(27)28/h4-5,7,10,12-13,15-18,25H,6,8-9H2,1-3H3,(H,27,28)/p-1/t10-,12-,13+,15+,16+,17-,18-,21+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.834 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.443 g/mol | logS: -5.04519 | SlogP: 1.8142 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.188898 | Sterimol/B1: 2.52635 | Sterimol/B2: 3.15646 | Sterimol/B3: 5.18691 | |||
| Sterimol/B4: 7.29714 | Sterimol/L: 14.5672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.902 | Positive charged surface: 325.442 | Negative charged surface: 238.46 | Volume: 358.625 | |||
| Hydrophobic surface: 311.906 | Hydrophilic surface: 251.996 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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