MMsINC Database Search


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MMsINC code: MMs00020661

Type: Neutral
Formula: C₈H₆ClFO₂

SMILES:

Clc1cc(F)ccc1C(OC)=O

InChI:

InChI=1/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0602 kcal/mol

Physical Properties
Molecular Weight: 188.585 g/mol	logS: -2.79588	SlogP: 2.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0130479	Sterimol/B1: 2.3739	Sterimol/B2: 2.37609	Sterimol/B3: 3.61187
Sterimol/B4: 5.18411	Sterimol/L: 11.361

Surface and Volume Properties
Accessible surface: 353.796	Positive charged surface: 187.454	Negative charged surface: 166.342	Volume: 155.75
Hydrophobic surface: 321.388	Hydrophilic surface: 32.408

Pharmacophoric Properties
Hydrogen bond donors: 0	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.