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| SMILES: | Fc1ccc(cc1)COC1(CC(OCC=C)C(O)C(O)C1)C(=O)NCC1CC1 |
| InChI: | InChI=1/C21H28FNO5/c1-2-9-27-18-11-21(10-17(24)19(18)25,20(26)23-12-14-3-4-14)28-13-15-5-7-16(22)8-6-15/h2,5-8,14,17-19,24-25H,1,3-4,9-13H2,(H,23,26)/t17-,18+,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=110.705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.455 g/mol | logS: -3.38351 | SlogP: 1.9605 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168628 | Sterimol/B1: 2.28068 | Sterimol/B2: 6.23137 | Sterimol/B3: 6.48279 | |||
| Sterimol/B4: 7.00882 | Sterimol/L: 17.0098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.492 | Positive charged surface: 425.686 | Negative charged surface: 253.806 | Volume: 378.25 | |||
| Hydrophobic surface: 472.882 | Hydrophilic surface: 206.61 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.