MMsINC Database Search


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MMsINC code: MMs00012053

Type: Neutral
Formula: C₈H₅F₃O₂

SMILES:

FC(F)(F)C(Oc1ccccc1)=O

InChI:

InChI=1/C8H5F3O2/c9-8(10,11)7(12)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)=62.7076 kcal/mol

Physical Properties
Molecular Weight: 190.12 g/mol	logS: -2.81403	SlogP: 2.5742	Reactive groups: 0

Topological Properties
Globularity: 0.0488805	Sterimol/B1: 2.69393	Sterimol/B2: 2.97285	Sterimol/B3: 3.57962
Sterimol/B4: 3.93964	Sterimol/L: 11.086

Surface and Volume Properties
Accessible surface: 345.652	Positive charged surface: 120.956	Negative charged surface: 224.696	Volume: 145.5
Hydrophobic surface: 192.463	Hydrophilic surface: 153.189

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.