MMsINC Database Search


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MMsINC code: MMs00627624

Type: Neutral
Formula: C₉H₈ClF₂NO₂

SMILES:

ClC(F)(F)Oc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C9H8ClF2NO2/c1-6(14)13-7-2-4-8(5-3-7)15-9(10,11)12/h2-5H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.725 kcal/mol

Physical Properties
Molecular Weight: 235.617 g/mol	logS: -3.22525	SlogP: 3.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0275323	Sterimol/B1: 2.6233	Sterimol/B2: 2.64177	Sterimol/B3: 3.49988
Sterimol/B4: 4.22519	Sterimol/L: 14.5048

Surface and Volume Properties
Accessible surface: 406.94	Positive charged surface: 163.514	Negative charged surface: 243.426	Volume: 187.25
Hydrophobic surface: 215	Hydrophilic surface: 191.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.