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MMsINC code: MMs01198532

Type: Ionized
Formula: C₁₈H₁₃F₃NO₂-

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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0814 kcal/mol

Physical Properties
Molecular Weight: 332.301 g/mol	logS: -4.54703	SlogP: 3.7701	Reactive groups: 0

Topological Properties
Globularity: 0.269803	Sterimol/B1: 3.08474	Sterimol/B2: 4.54101	Sterimol/B3: 5.58202
Sterimol/B4: 5.77003	Sterimol/L: 13.3963

Surface and Volume Properties
Accessible surface: 505.791	Positive charged surface: 227.579	Negative charged surface: 276.357	Volume: 287.625
Hydrophobic surface: 314.303	Hydrophilic surface: 191.488

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

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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Parent related molecule:

MMs01198531
COMGENEX-ZINC06739659