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| SMILES: | FC1C2=CC(=O)CCC2(C2C(C1)C1(O)CC(C)C(O)(C(=O)CO)C1(CC2)C)C |
| InChI: | InChI=1/C22H31FO5/c1-12-10-21(27)15-9-17(23)16-8-13(25)4-6-19(16,2)14(15)5-7-20(21,3)22(12,28)18(26)11-24/h8,12,14-15,17,24,27-28H,4-7,9-11H2,1-3H3/t12-,14+,15-,17+,19-,20+,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=173.059 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.483 g/mol | logS: -3.3903 | SlogP: 2.5396 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.152678 | Sterimol/B1: 2.53253 | Sterimol/B2: 2.73778 | Sterimol/B3: 4.77128 | |||
| Sterimol/B4: 7.17719 | Sterimol/L: 15.4495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.76 | Positive charged surface: 353.096 | Negative charged surface: 204.663 | Volume: 362.375 | |||
| Hydrophobic surface: 322.726 | Hydrophilic surface: 235.034 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.