MMsINC Database Search


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MMsINC code: MMs00044089

Type: Neutral
Formula: C₉H₉ClFNO

SMILES:

ClCC(=O)Nc1cc(F)ccc1C

InChI:

InChI=1/C9H9ClFNO/c1-6-2-3-7(11)4-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1726 kcal/mol

Physical Properties
Molecular Weight: 201.628 g/mol	logS: -2.8077	SlogP: 2.31142	Reactive groups: 1

Topological Properties
Globularity: 0.0340977	Sterimol/B1: 1.97193	Sterimol/B2: 2.542	Sterimol/B3: 2.63418
Sterimol/B4: 7.02832	Sterimol/L: 12.0392

Surface and Volume Properties
Accessible surface: 382.131	Positive charged surface: 185.773	Negative charged surface: 196.357	Volume: 174.75
Hydrophobic surface: 276.497	Hydrophilic surface: 105.634

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.