MMsINC Database Search


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MMsINC code: MMs00020354

Type: Neutral
Formula: C₉H₆F₆O

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1ccccc1

InChI:

InChI=1/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4729 kcal/mol

Physical Properties
Molecular Weight: 244.134 g/mol	logS: -3.32188	SlogP: 4.1501	Reactive groups: 0

Topological Properties
Globularity: 0.219569	Sterimol/B1: 3.56593	Sterimol/B2: 3.75246	Sterimol/B3: 3.92923
Sterimol/B4: 3.96508	Sterimol/L: 10.2869

Surface and Volume Properties
Accessible surface: 356.29	Positive charged surface: 108.061	Negative charged surface: 248.229	Volume: 168.875
Hydrophobic surface: 161.281	Hydrophilic surface: 195.009

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.