MMsINC Database Search


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MMsINC code: MMs02351870

Type: Neutral
Formula: C₈H₆F₃NO₂

SMILES:

FC(F)(F)c1cc(O)c(cc1)C(=O)N

InChI:

InChI=1/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(12)14)6(13)3-4/h1-3,13H,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0146 kcal/mol

Physical Properties
Molecular Weight: 205.135 g/mol	logS: -2.3316	SlogP: 1.8214	Reactive groups: 0

Topological Properties
Globularity: 0.0269833	Sterimol/B1: 2.46108	Sterimol/B2: 2.55502	Sterimol/B3: 2.71644
Sterimol/B4: 5.53276	Sterimol/L: 10.8119

Surface and Volume Properties
Accessible surface: 342.76	Positive charged surface: 144.206	Negative charged surface: 198.553	Volume: 154.5
Hydrophobic surface: 101.879	Hydrophilic surface: 240.881

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.