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MMsINC code: MMs03067408

Type: Neutral
Formula: C₁₉H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8766 kcal/mol

Physical Properties
Molecular Weight: 347.336 g/mol	logS: -5.83307	SlogP: 5.35464	Reactive groups: 0

Topological Properties
Globularity: 0.0765272	Sterimol/B1: 2.00994	Sterimol/B2: 2.53826	Sterimol/B3: 4.40624
Sterimol/B4: 8.47734	Sterimol/L: 14.8739

Surface and Volume Properties
Accessible surface: 565.083	Positive charged surface: 268.873	Negative charged surface: 292.684	Volume: 306.125
Hydrophobic surface: 347.118	Hydrophilic surface: 217.965

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

MMs03067409
PUBCHEM-ZINC03742493