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MMsINC code: MMs00640775

Type: Ionized
Formula: C₂₁H₁₃F₃NO₄-

SMILES:

FC(F)(F)Oc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C21H14F3NO4/c22-21(23,24)29-14-11-9-13(10-12-14)25-19(26)17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(27)28/h1-12H,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2537 kcal/mol

Physical Properties
Molecular Weight: 400.332 g/mol	logS: -7.20043	SlogP: 4.2879	Reactive groups: 0

Topological Properties
Globularity: 0.147314	Sterimol/B1: 3.78783	Sterimol/B2: 4.26863	Sterimol/B3: 4.92969
Sterimol/B4: 7.32188	Sterimol/L: 16.5449

Surface and Volume Properties
Accessible surface: 591.985	Positive charged surface: 245.435	Negative charged surface: 346.427	Volume: 338.25
Hydrophobic surface: 395.168	Hydrophilic surface: 196.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00640774
CHEMBRIDGE-ZINC00692719