MMsINC Database Search


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MMsINC code: MMs00610311

Type: Neutral
Formula: C₁₈H₁₂F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2634 kcal/mol

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

Topological Properties
Globularity: 0.0137185	Sterimol/B1: 2.39481	Sterimol/B2: 2.85524	Sterimol/B3: 4.10531
Sterimol/B4: 4.24656	Sterimol/L: 17.5065

Surface and Volume Properties
Accessible surface: 525.828	Positive charged surface: 217.762	Negative charged surface: 296.583	Volume: 274.25
Hydrophobic surface: 384.92	Hydrophilic surface: 140.908

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.