MMsINC Database Search


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MMsINC code: MMs00055745

Type: Neutral
Formula: C₉H₉ClFNO

SMILES:

ClCC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C9H9ClFNO/c10-5-9(13)12-6-7-1-3-8(11)4-2-7/h1-4H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2688 kcal/mol

Physical Properties
Molecular Weight: 201.628 g/mol	logS: -2.59127	SlogP: 1.9471	Reactive groups: 1

Topological Properties
Globularity: 0.102677	Sterimol/B1: 2.42132	Sterimol/B2: 2.91652	Sterimol/B3: 3.24586
Sterimol/B4: 4.81832	Sterimol/L: 13.7173

Surface and Volume Properties
Accessible surface: 394.025	Positive charged surface: 196.593	Negative charged surface: 197.433	Volume: 177.5
Hydrophobic surface: 269.289	Hydrophilic surface: 124.736

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.