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| SMILES: | Fc1cc(ccc1)COC1(CC(OCC2CC2)C2OC(OC2C1)(C)C)C(=O)NCC |
| InChI: | InChI=1/C23H32FNO5/c1-4-25-21(26)23(28-14-16-6-5-7-17(24)10-16)11-18(27-13-15-8-9-15)20-19(12-23)29-22(2,3)30-20/h5-7,10,15,18-20H,4,8-9,11-14H2,1-3H3,(H,25,26)/t18-,19+,20-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=139.08 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.509 g/mol | logS: -4.76407 | SlogP: 3.5927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.394696 | Sterimol/B1: 2.10195 | Sterimol/B2: 2.59541 | Sterimol/B3: 8.52878 | |||
| Sterimol/B4: 11.61 | Sterimol/L: 16.3279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.727 | Positive charged surface: 480.432 | Negative charged surface: 249.295 | Volume: 408.5 | |||
| Hydrophobic surface: 574.806 | Hydrophilic surface: 154.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.