MMsINC Database Search


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MMsINC code: MMs01754228

Type: Neutral
Formula: C₁₅H₉F₄NO₂

SMILES:

Fc1c(Oc2ccccc2\C=C\C(=O)C)c(F)c(F)nc1F

InChI:

InChI=1/C15H9F4NO2/c1-8(21)6-7-9-4-2-3-5-10(9)22-13-11(16)14(18)20-15(19)12(13)17/h2-7H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1786 kcal/mol

Physical Properties
Molecular Weight: 311.234 g/mol	logS: -4.52998	SlogP: 4.0325	Reactive groups: 1

Topological Properties
Globularity: 0.0794609	Sterimol/B1: 3.08776	Sterimol/B2: 3.87461	Sterimol/B3: 3.87907
Sterimol/B4: 6.72064	Sterimol/L: 14.4517

Surface and Volume Properties
Accessible surface: 504.057	Positive charged surface: 209.383	Negative charged surface: 294.674	Volume: 251.625
Hydrophobic surface: 412.363	Hydrophilic surface: 91.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.