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MMsINC code: MMs03070259

Type: Ionized
Formula: C₁₈H₁₃F₃NO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.389 kcal/mol

Physical Properties
Molecular Weight: 332.301 g/mol	logS: -5.5783	SlogP: 3.76599	Reactive groups: 0

Topological Properties
Globularity: 0.11021	Sterimol/B1: 1.969	Sterimol/B2: 3.6695	Sterimol/B3: 4.3511
Sterimol/B4: 8.76887	Sterimol/L: 14.33

Surface and Volume Properties
Accessible surface: 538.453	Positive charged surface: 226.751	Negative charged surface: 307.117	Volume: 287.125
Hydrophobic surface: 344.361	Hydrophilic surface: 194.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03070258
PUBCHEM-ZINC03752506