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| SMILES: | Fc1cc(ccc1)C(=O)N1CCC2(O)C(CCCC2)C1c1ccccc1OCC |
| InChI: | InChI=1/C24H28FNO3/c1-2-29-21-12-4-3-10-19(21)22-20-11-5-6-13-24(20,28)14-15-26(22)23(27)17-8-7-9-18(25)16-17/h3-4,7-10,12,16,20,22,28H,2,5-6,11,13-15H2,1H3/t20-,22+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=211.89 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.49 g/mol | logS: -5.35926 | SlogP: 4.8284 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.387413 | Sterimol/B1: 2.13422 | Sterimol/B2: 4.29135 | Sterimol/B3: 7.74579 | |||
| Sterimol/B4: 7.98086 | Sterimol/L: 14.4875 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.101 | Positive charged surface: 420.312 | Negative charged surface: 214.789 | Volume: 377.5 | |||
| Hydrophobic surface: 565.273 | Hydrophilic surface: 69.828 | |||||
| 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.