MMsINC Database Search


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MMsINC code: MMs00600548

Type: Neutral
Formula: C₁₃H₉Cl₃FNO

SMILES:

Clc1cc(Cl)cc(CNc2cc(Cl)c(F)cc2)c1O

InChI:

InChI=1/C13H9Cl3FNO/c14-8-3-7(13(19)11(16)4-8)6-18-9-1-2-12(17)10(15)5-9/h1-5,18-19H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8196 kcal/mol

Physical Properties
Molecular Weight: 320.578 g/mol	logS: -5.08514	SlogP: 5.37	Reactive groups: 0

Topological Properties
Globularity: 0.11294	Sterimol/B1: 2.32122	Sterimol/B2: 3.89736	Sterimol/B3: 5.1981
Sterimol/B4: 5.52391	Sterimol/L: 14.4835

Surface and Volume Properties
Accessible surface: 503.044	Positive charged surface: 177.807	Negative charged surface: 325.237	Volume: 254.75
Hydrophobic surface: 449.533	Hydrophilic surface: 53.511

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.