MMsINC Database Search


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MMsINC code: MMs00730223

Type: Neutral
Formula: C₁₀H₉ClF₃NO

SMILES:

ClCCC(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C10H9ClF3NO/c11-6-5-9(16)15-8-4-2-1-3-7(8)10(12,13)14/h1-4H,5-6H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1462 kcal/mol

Physical Properties
Molecular Weight: 251.635 g/mol	logS: -3.29072	SlogP: 3.5843	Reactive groups: 1

Topological Properties
Globularity: 0.0376266	Sterimol/B1: 2.75226	Sterimol/B2: 2.7922	Sterimol/B3: 3.32481
Sterimol/B4: 5.53716	Sterimol/L: 13.3907

Surface and Volume Properties
Accessible surface: 422.348	Positive charged surface: 168.105	Negative charged surface: 254.243	Volume: 198.625
Hydrophobic surface: 227.159	Hydrophilic surface: 195.189

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.