MMsINC Database Search


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MMsINC code: MMs02630741

Type: Neutral
Formula: C₁₃H₉F₃O₂

SMILES:

FC(F)(F)c1ccc(Oc2ccc(O)cc2)cc1

InChI:

InChI=1/C13H9F3O2/c14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2893 kcal/mol

Physical Properties
Molecular Weight: 254.207 g/mol	logS: -3.86219	SlogP: 4.5148	Reactive groups: 0

Topological Properties
Globularity: 0.0921717	Sterimol/B1: 2.73928	Sterimol/B2: 3.62888	Sterimol/B3: 3.63331
Sterimol/B4: 5.33301	Sterimol/L: 14.1027

Surface and Volume Properties
Accessible surface: 438.282	Positive charged surface: 190.886	Negative charged surface: 247.396	Volume: 213
Hydrophobic surface: 283.182	Hydrophilic surface: 155.1

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.