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MMsINC code: MMs01722142

Type: Ionized
Formula: C₂₀H₁₃F₃NO₄-

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\1/c2c(cccc2)C(=O)N(CCC(=O)[O-])C/1=O

InChI:

InChI=1/C20H14F3NO4/c21-20(22,23)13-7-5-12(6-8-13)11-16-14-3-1-2-4-15(14)18(27)24(19(16)28)10-9-17(25)26/h1-8,11H,9-10H2,(H,25,26)/p-1/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0333 kcal/mol

Physical Properties
Molecular Weight: 388.321 g/mol	logS: -5.4128	SlogP: 2.6799	Reactive groups: 0

Topological Properties
Globularity: 0.0790998	Sterimol/B1: 2.5207	Sterimol/B2: 3.44592	Sterimol/B3: 3.4925
Sterimol/B4: 10.1564	Sterimol/L: 15.5149

Surface and Volume Properties
Accessible surface: 590.773	Positive charged surface: 256.455	Negative charged surface: 334.317	Volume: 324.625
Hydrophobic surface: 339.528	Hydrophilic surface: 251.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01722141
ENAMINE-ZINC07063161