MMsINC Database Search


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MMsINC code: MMs03071115

Type: Ionized
Formula: C₁₆H₆F₄NO₂-

SMILES:

Fc1ccc(F)cc1-c1nc2c(cc(F)cc2F)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H7F4NO2/c17-7-1-2-12(19)11(3-7)14-6-10(16(22)23)9-4-8(18)5-13(20)15(9)21-14/h1-6H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.499 kcal/mol

Physical Properties
Molecular Weight: 320.221 g/mol	logS: -5.77837	SlogP: 2.8217	Reactive groups: 0

Topological Properties
Globularity: 0.0459645	Sterimol/B1: 3.02752	Sterimol/B2: 3.10736	Sterimol/B3: 4.23868
Sterimol/B4: 5.92167	Sterimol/L: 14.553

Surface and Volume Properties
Accessible surface: 483.738	Positive charged surface: 177.594	Negative charged surface: 297.404	Volume: 249.125
Hydrophobic surface: 387.814	Hydrophilic surface: 95.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03071114
PUBCHEM-ZINC03756419