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MMsINC code: MMs03070258

Type: Neutral
Formula: C₁₈H₁₄F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cccc2C)c1CC(O)=O

InChI:

InChI=1/C18H14F3NO2/c1-10-4-2-7-13-14(9-15(23)24)17(22-16(10)13)11-5-3-6-12(8-11)18(19,20)21/h2-8,22H,9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4051 kcal/mol

Physical Properties
Molecular Weight: 333.309 g/mol	logS: -5.31785	SlogP: 5.10069	Reactive groups: 0

Topological Properties
Globularity: 0.100983	Sterimol/B1: 1.969	Sterimol/B2: 3.58865	Sterimol/B3: 3.96191
Sterimol/B4: 8.86107	Sterimol/L: 14.1861

Surface and Volume Properties
Accessible surface: 537.281	Positive charged surface: 248.954	Negative charged surface: 284.583	Volume: 290
Hydrophobic surface: 333.558	Hydrophilic surface: 203.723

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

MMs03070259
PUBCHEM-ZINC03752506