MMsINC Database Search


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MMsINC code: MMs01228783

Type: Neutral
Formula: C₁₈H₁₂F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H12F3NO/c19-18(20,21)14-8-3-7-13(11-14)17(23)22-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9128 kcal/mol

Physical Properties
Molecular Weight: 315.294 g/mol	logS: -6.2893	SlogP: 5.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0170481	Sterimol/B1: 2.91835	Sterimol/B2: 3.09462	Sterimol/B3: 3.21525
Sterimol/B4: 6.71269	Sterimol/L: 15.9887

Surface and Volume Properties
Accessible surface: 516.044	Positive charged surface: 207.872	Negative charged surface: 297.814	Volume: 275.625
Hydrophobic surface: 383.671	Hydrophilic surface: 132.373

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.