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| SMILES: | Fc1cc(ccc1-c1ccccc1)C(C(=O)NCCCC(=O)[O-])C |
| InChI: | InChI=1/C19H20FNO3/c1-13(19(24)21-11-5-8-18(22)23)15-9-10-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)(H,22,23)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.7235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.363 g/mol | logS: -4.85559 | SlogP: 2.2425 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0411148 | Sterimol/B1: 2.03921 | Sterimol/B2: 3.30546 | Sterimol/B3: 3.96403 | |||
| Sterimol/B4: 7.16672 | Sterimol/L: 20.6382 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.766 | Positive charged surface: 343.026 | Negative charged surface: 264.599 | Volume: 318.625 | |||
| Hydrophobic surface: 456.918 | Hydrophilic surface: 155.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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