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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)/t12-,13+,14-,18-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.1536 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.413 g/mol | logS: -5.61637 | SlogP: 2.9903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0714749 | Sterimol/B1: 3.14277 | Sterimol/B2: 4.49751 | Sterimol/B3: 4.61345 | |||
| Sterimol/B4: 5.19253 | Sterimol/L: 17.3467 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.378 | Positive charged surface: 382.83 | Negative charged surface: 207.548 | Volume: 331.5 | |||
| Hydrophobic surface: 479.374 | Hydrophilic surface: 111.004 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules
