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MMsINC code: MMs03540162

Type: Neutral
Formula: C₁₂H₁₂F₂N₂O₂

SMILES:

FC(F)c1cc2[nH]cc(c2cc1)CC(N)C(O)=O

InChI:

InChI=1/C12H12F2N2O2/c13-11(14)6-1-2-8-7(3-9(15)12(17)18)5-16-10(8)4-6/h1-2,4-5,9,11,16H,3,15H2,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2859 kcal/mol

Physical Properties
Molecular Weight: 254.236 g/mol	logS: -1.89868	SlogP: 2.15537	Reactive groups: 0

Topological Properties
Globularity: 0.0502256	Sterimol/B1: 2.50824	Sterimol/B2: 2.64164	Sterimol/B3: 3.4864
Sterimol/B4: 5.98122	Sterimol/L: 14.2538

Surface and Volume Properties
Accessible surface: 442.734	Positive charged surface: 241.716	Negative charged surface: 196.306	Volume: 218.25
Hydrophobic surface: 189.072	Hydrophilic surface: 253.662

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.