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| SMILES: | Fc1cc(F)ccc1NC(=O)C1C(C2C(=NC1=C)CCCC2=O)c1ccccc1C |
| InChI: | InChI=1/C24H22F2N2O2/c1-13-6-3-4-7-16(13)22-21(14(2)27-19-8-5-9-20(29)23(19)22)24(30)28-18-11-10-15(25)12-17(18)26/h3-4,6-7,10-12,21-23H,2,5,8-9H2,1H3,(H,28,30)/t21-,22+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.947 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.448 g/mol | logS: -5.45028 | SlogP: 4.94922 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.154052 | Sterimol/B1: 2.06546 | Sterimol/B2: 4.60391 | Sterimol/B3: 6.57358 | |||
| Sterimol/B4: 7.63743 | Sterimol/L: 16.3543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.528 | Positive charged surface: 357.244 | Negative charged surface: 275.284 | Volume: 374.125 | |||
| Hydrophobic surface: 556.853 | Hydrophilic surface: 75.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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