MMsINC Database Search


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MMsINC code: MMs00119763

Type: Neutral
Formula: C₉H₈F₃NO₂

SMILES:

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

InChI:

InChI=1/C9H8F3NO2/c1-15-7-4-2-6(3-5-7)13-8(14)9(10,11)12/h2-5H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5695 kcal/mol

Physical Properties
Molecular Weight: 219.162 g/mol	logS: -2.72034	SlogP: 2.6159	Reactive groups: 0

Topological Properties
Globularity: 0.026771	Sterimol/B1: 2.51169	Sterimol/B2: 2.87472	Sterimol/B3: 3.56761
Sterimol/B4: 4.1738	Sterimol/L: 13.4565

Surface and Volume Properties
Accessible surface: 391.386	Positive charged surface: 192.638	Negative charged surface: 198.747	Volume: 173.625
Hydrophobic surface: 223.668	Hydrophilic surface: 167.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.