MMsINC Database Search


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MMsINC code: MMs00051227

Type: Neutral
Formula: C₇H₄ClF₃O

SMILES:

Clc1cc(F)c(CO)c(F)c1F

InChI:

InChI=1/C7H4ClF3O/c8-4-1-5(9)3(2-12)6(10)7(4)11/h1,12H,2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8491 kcal/mol

Physical Properties
Molecular Weight: 196.555 g/mol	logS: -2.77513	SlogP: 2.516	Reactive groups: 0

Topological Properties
Globularity: 0.0521392	Sterimol/B1: 2.34445	Sterimol/B2: 2.62543	Sterimol/B3: 2.76463
Sterimol/B4: 5.10329	Sterimol/L: 10.8987

Surface and Volume Properties
Accessible surface: 329.389	Positive charged surface: 133.523	Negative charged surface: 195.866	Volume: 140.5
Hydrophobic surface: 266.442	Hydrophilic surface: 62.947

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.