MMsINC Database Search


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MMsINC code: MMs02628888

Type: Neutral
Formula: C₁₄H₁₁F₂NO

SMILES:

Fc1cc(ccc1NC(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C14H11F2NO/c1-9-2-7-13(12(16)8-9)17-14(18)10-3-5-11(15)6-4-10/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2472 kcal/mol

Physical Properties
Molecular Weight: 247.244 g/mol	logS: -4.41875	SlogP: 3.52552	Reactive groups: 0

Topological Properties
Globularity: 0.0116874	Sterimol/B1: 2.46276	Sterimol/B2: 2.48193	Sterimol/B3: 3.46704
Sterimol/B4: 4.42699	Sterimol/L: 15.4408

Surface and Volume Properties
Accessible surface: 456.79	Positive charged surface: 225.829	Negative charged surface: 230.961	Volume: 223
Hydrophobic surface: 420.883	Hydrophilic surface: 35.907

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