MMsINC Database Search


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MMsINC code: MMs00051972

Type: Neutral
Formula: C₇H₅ClF₂O

SMILES:

Clc1cc(F)c(CO)c(F)c1

InChI:

InChI=1/C7H5ClF2O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2,11H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.78988 kcal/mol

Physical Properties
Molecular Weight: 178.565 g/mol	logS: -2.48015	SlogP: 2.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0525397	Sterimol/B1: 2.34377	Sterimol/B2: 2.66711	Sterimol/B3: 2.7636
Sterimol/B4: 5.0631	Sterimol/L: 10.8995

Surface and Volume Properties
Accessible surface: 323.526	Positive charged surface: 136.786	Negative charged surface: 186.74	Volume: 137
Hydrophobic surface: 261.501	Hydrophilic surface: 62.025

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.