MMsINC Database Search


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MMsINC code: MMs02223058

Type: Neutral
Formula: C₈H₆F₃NO₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C8H6F3NO2/c9-8(10,11)7(14)12-5-1-3-6(13)4-2-5/h1-4,13H,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0331 kcal/mol

Physical Properties
Molecular Weight: 205.135 g/mol	logS: -2.30801	SlogP: 2.3129	Reactive groups: 0

Topological Properties
Globularity: 0.0311953	Sterimol/B1: 2.71365	Sterimol/B2: 2.75446	Sterimol/B3: 2.77466
Sterimol/B4: 4.85698	Sterimol/L: 11.7935

Surface and Volume Properties
Accessible surface: 365.736	Positive charged surface: 148.188	Negative charged surface: 217.548	Volume: 154.5
Hydrophobic surface: 155.815	Hydrophilic surface: 209.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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.