MMsINC Database Search


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MMsINC code: MMs00139565

Type: Neutral
Formula: C₉H₉ClFNO

SMILES:

ClCC(=O)Nc1cccc(F)c1C

InChI:

InChI=1/C9H9ClFNO/c1-6-7(11)3-2-4-8(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)=48.4702 kcal/mol

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

Topological Properties
Globularity: 0.0408922	Sterimol/B1: 1.98672	Sterimol/B2: 2.51489	Sterimol/B3: 2.78172
Sterimol/B4: 6.72052	Sterimol/L: 12.0302

Surface and Volume Properties
Accessible surface: 381.396	Positive charged surface: 186.203	Negative charged surface: 195.193	Volume: 175.25
Hydrophobic surface: 271.119	Hydrophilic surface: 110.277

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.