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| SMILES: | Fc1ccc(cc1)C(=O)C=1C(N(CC2OCCC2)C(=O)C=1O)c1cc(OC)ccc1 |
| InChI: | InChI=1/C23H22FNO5/c1-29-17-5-2-4-15(12-17)20-19(21(26)14-7-9-16(24)10-8-14)22(27)23(28)25(20)13-18-6-3-11-30-18/h2,4-5,7-10,12,18,20,27H,3,6,11,13H2,1H3/t18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=95.7087 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.429 g/mol | logS: -4.90298 | SlogP: 3.6871 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.402772 | Sterimol/B1: 2.08219 | Sterimol/B2: 2.90189 | Sterimol/B3: 7.49403 | |||
| Sterimol/B4: 10.3638 | Sterimol/L: 14.1787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.644 | Positive charged surface: 425.302 | Negative charged surface: 236.342 | Volume: 377.5 | |||
| Hydrophobic surface: 545.225 | Hydrophilic surface: 116.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
