MMsINC Database Search


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MMsINC code: MMs00914124

Type: Ionized
Formula: C₁₄H₈F₄NO₂-

SMILES:

Fc1c(C(=O)[O-])c(Nc2ccccc2C)c(F)c(F)c1F

InChI:

InChI=1/C14H9F4NO2/c1-6-4-2-3-5-7(6)19-13-8(14(20)21)9(15)10(16)11(17)12(13)18/h2-5,19H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3684 kcal/mol

Physical Properties
Molecular Weight: 298.215 g/mol	logS: -4.57544	SlogP: 2.65852	Reactive groups: 0

Topological Properties
Globularity: 0.14177	Sterimol/B1: 2.28619	Sterimol/B2: 2.9189	Sterimol/B3: 4.73757
Sterimol/B4: 6.05121	Sterimol/L: 12.9476

Surface and Volume Properties
Accessible surface: 449.785	Positive charged surface: 192.264	Negative charged surface: 257.521	Volume: 233.375
Hydrophobic surface: 371.167	Hydrophilic surface: 78.618

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:

MMs00914123
CHEMDIV-ZINC03651448