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| SMILES: | FC(F)(F)c1cc(cc(c1)C(F)(F)F)C#CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1 =O |
| InChI: | InChI=1/C19H14F6N2O5/c20-18(21,22)11-3-9(4-12(5-11)19(23,24)25)1-2-10-7-27(17(31)26-16(10)30)15-6-13(29)14(8-28)32-15/h3-5,7,13-15,28-29H,6,8H2,(H,26,30,31)/t13-,14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=81.4736 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.318 g/mol | logS: -5.09479 | SlogP: 2.60261 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0327943 | Sterimol/B1: 3.30626 | Sterimol/B2: 3.50777 | Sterimol/B3: 4.63458 | |||
| Sterimol/B4: 6.81607 | Sterimol/L: 16.6694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.74 | Positive charged surface: 281.841 | Negative charged surface: 374.899 | Volume: 347.5 | |||
| Hydrophobic surface: 238.008 | Hydrophilic surface: 418.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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Ions/Tautomers related molecules: no related molecules available.