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MMsINC code: MMs01667734

Type: Neutral
Formula: C₂₂H₁₆F₃NO₂

SMILES:

FC(F)(F)c1ccccc1\C=C\1/CCCc2c/1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C22H16F3NO2/c23-22(24,25)17-10-3-1-6-13(17)12-14-7-5-9-16-19(21(27)28)15-8-2-4-11-18(15)26-20(14)16/h1-4,6,8,10-12H,5,7,9H2,(H,27,28)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.108 kcal/mol

Physical Properties
Molecular Weight: 383.369 g/mol	logS: -5.99017	SlogP: 6.14017	Reactive groups: 0

Topological Properties
Globularity: 0.0694737	Sterimol/B1: 2.19476	Sterimol/B2: 4.31214	Sterimol/B3: 5.27749
Sterimol/B4: 6.41146	Sterimol/L: 15.9842

Surface and Volume Properties
Accessible surface: 587.048	Positive charged surface: 283.795	Negative charged surface: 298.031	Volume: 336.5
Hydrophobic surface: 395.071	Hydrophilic surface: 191.977

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01667735
ENAMINE-ZINC06530383