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MMsINC code: MMs03067285

Type: Neutral
Formula: C₁₇H₁₁F₄NO₂

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cccc2C(F)(F)F)c1CC(O)=O

InChI:

InChI=1/C17H11F4NO2/c18-10-6-4-9(5-7-10)15-12(8-14(23)24)11-2-1-3-13(16(11)22-15)17(19,20)21/h1-7,22H,8H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0334 kcal/mol

Physical Properties
Molecular Weight: 337.272 g/mol	logS: -5.45236	SlogP: 4.93137	Reactive groups: 0

Topological Properties
Globularity: 0.0921089	Sterimol/B1: 3.0779	Sterimol/B2: 3.92037	Sterimol/B3: 4.32468
Sterimol/B4: 5.95136	Sterimol/L: 14.0196

Surface and Volume Properties
Accessible surface: 514.958	Positive charged surface: 213.439	Negative charged surface: 297.334	Volume: 274.125
Hydrophobic surface: 317.84	Hydrophilic surface: 197.118

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03067286
PUBCHEM-ZINC03742353