MMsINC Database Search


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MMsINC code: MMs02684465

Type: Neutral
Formula: C₁₈H₁₂F₃NO

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.897 kcal/mol

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

Topological Properties
Globularity: 0.0212595	Sterimol/B1: 2.98877	Sterimol/B2: 3.00261	Sterimol/B3: 4.05981
Sterimol/B4: 4.71192	Sterimol/L: 16.3136

Surface and Volume Properties
Accessible surface: 514.523	Positive charged surface: 224.754	Negative charged surface: 278.286	Volume: 276
Hydrophobic surface: 403.284	Hydrophilic surface: 111.239

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.