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| SMILES: | Fc1cc(ccc1)COC1(CC(OCC=C)C2OC(OC2C1)(C)C)C(=O)NC |
| InChI: | InChI=1/C21H28FNO5/c1-5-9-25-16-11-21(19(24)23-4,12-17-18(16)28-20(2,3)27-17)26-13-14-7-6-8-15(22)10-14/h5-8,10,16-18H,1,9,11-13H2,2-4H3,(H,23,24)/t16-,17+,18-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.455 g/mol | logS: -4.30438 | SlogP: 2.9786 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.214634 | Sterimol/B1: 2.91782 | Sterimol/B2: 4.03789 | Sterimol/B3: 5.76562 | |||
| Sterimol/B4: 9.35234 | Sterimol/L: 15.5669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.318 | Positive charged surface: 427.086 | Negative charged surface: 241.232 | Volume: 372.25 | |||
| Hydrophobic surface: 512.759 | Hydrophilic surface: 155.559 | |||||
| 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.