MMsINC Database Search


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MMsINC code: MMs00053592

Type: Neutral
Formula: C₉H₅F₃O₂

SMILES:

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

InChI:

InChI=1/C9H5F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9764 kcal/mol

Physical Properties
Molecular Weight: 202.131 g/mol	logS: -3.10413	SlogP: 2.4206	Reactive groups: 1

Topological Properties
Globularity: 0.0207855	Sterimol/B1: 2.61483	Sterimol/B2: 2.65749	Sterimol/B3: 3.52182
Sterimol/B4: 4.19544	Sterimol/L: 11.4138

Surface and Volume Properties
Accessible surface: 353.416	Positive charged surface: 119.601	Negative charged surface: 233.815	Volume: 153.875
Hydrophobic surface: 184.571	Hydrophilic surface: 168.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.