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| SMILES: | Fc1cc(OCC(OCC(=O)NC2CCCC(C)C2C)=O)ccc1 |
| InChI: | InChI=1/C18H24FNO4/c1-12-5-3-8-16(13(12)2)20-17(21)10-24-18(22)11-23-15-7-4-6-14(19)9-15/h4,6-7,9,12-13,16H,3,5,8,10-11H2,1-2H3,(H,20,21)/t12-,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.6705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.391 g/mol | logS: -4.49911 | SlogP: 2.6886 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0250699 | Sterimol/B1: 2.38667 | Sterimol/B2: 3.09318 | Sterimol/B3: 4.59849 | |||
| Sterimol/B4: 4.84906 | Sterimol/L: 20.6218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.978 | Positive charged surface: 398.131 | Negative charged surface: 220.847 | Volume: 320.375 | |||
| Hydrophobic surface: 491.626 | Hydrophilic surface: 127.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.