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MMsINC code: MMs01198533

Type: Neutral
Formula: C₁₈H₁₄F₃NO₂

SMILES:

FC(F)(F)c1ccccc1C(CC(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14F3NO2/c19-18(20,21)15-7-3-1-5-11(15)13(9-17(23)24)14-10-22-16-8-4-2-6-12(14)16/h1-8,10,13,22H,9H2,(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7256 kcal/mol

Physical Properties
Molecular Weight: 333.309 g/mol	logS: -4.28658	SlogP: 5.1048	Reactive groups: 0

Topological Properties
Globularity: 0.356945	Sterimol/B1: 2.23423	Sterimol/B2: 3.29123	Sterimol/B3: 5.56239
Sterimol/B4: 7.4361	Sterimol/L: 13.2499

Surface and Volume Properties
Accessible surface: 508.386	Positive charged surface: 242.716	Negative charged surface: 262.934	Volume: 285.875
Hydrophobic surface: 315.517	Hydrophilic surface: 192.869

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01198534
COMGENEX-ZINC06739660