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| SMILES: | Fc1cc(ccc1)COC1(CC(OCC=C)C2OC(OC2C1)(C)C)C(=O)NCC |
| InChI: | InChI=1/C22H30FNO5/c1-5-10-26-17-12-22(20(25)24-6-2,13-18-19(17)29-21(3,4)28-18)27-14-15-8-7-9-16(23)11-15/h5,7-9,11,17-19H,1,6,10,12-14H2,2-4H3,(H,24,25)/t17-,18+,19-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=129.286 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.482 g/mol | logS: -4.63159 | SlogP: 3.3687 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.386068 | Sterimol/B1: 2.25367 | Sterimol/B2: 2.80096 | Sterimol/B3: 8.41128 | |||
| Sterimol/B4: 10.8179 | Sterimol/L: 14.7712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.096 | Positive charged surface: 444.856 | Negative charged surface: 256.24 | Volume: 394 | |||
| Hydrophobic surface: 529.066 | Hydrophilic surface: 172.03 | |||||
| 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.