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MMsINC code: MMs03067217

Type: Neutral
Formula: C₁₉H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cc(cc2C)C)c1CC(O)=O

InChI:

InChI=1/C19H16F3NO2/c1-10-7-11(2)17-13(8-10)14(9-16(24)25)18(23-17)12-5-3-4-6-15(12)19(20,21)22/h3-8,23H,9H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1538 kcal/mol

Physical Properties
Molecular Weight: 347.336 g/mol	logS: -5.79177	SlogP: 5.40911	Reactive groups: 0

Topological Properties
Globularity: 0.128719	Sterimol/B1: 3.56326	Sterimol/B2: 4.17382	Sterimol/B3: 5.11657
Sterimol/B4: 6.24878	Sterimol/L: 14.8569

Surface and Volume Properties
Accessible surface: 549.85	Positive charged surface: 283.128	Negative charged surface: 264.769	Volume: 305.875
Hydrophobic surface: 379.911	Hydrophilic surface: 169.939

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03067218
PUBCHEM-ZINC03742260