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| SMILES: | Fc1ccc(OCC(=O)NC(C(=O)[O-])C23CC4CC(C2)CC(C3)C4)cc1 |
| InChI: | InChI=1/C20H24FNO4/c21-15-1-3-16(4-2-15)26-11-17(23)22-18(19(24)25)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,18H,5-11H2,(H,22,23)(H,24,25)/p-1/t12-,13+,14-,18-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.6458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.405 g/mol | logS: -5.87682 | SlogP: 1.6556 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0976447 | Sterimol/B1: 2.73525 | Sterimol/B2: 3.42061 | Sterimol/B3: 5.39538 | |||
| Sterimol/B4: 6.49215 | Sterimol/L: 17.1091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.012 | Positive charged surface: 367.4 | Negative charged surface: 220.611 | Volume: 332.25 | |||
| Hydrophobic surface: 475.153 | Hydrophilic surface: 112.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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