MMsINC Database Search


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MMsINC code: MMs02193878

Type: Neutral
Formula: C₉H₈F₃NO

SMILES:

FC(F)(F)C(=O)NCc1ccccc1

InChI:

InChI=1/C9H8F3NO/c10-9(11,12)8(14)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8324 kcal/mol

Physical Properties
Molecular Weight: 203.163 g/mol	logS: -2.614	SlogP: 2.5514	Reactive groups: 0

Topological Properties
Globularity: 0.112569	Sterimol/B1: 2.5422	Sterimol/B2: 3.61743	Sterimol/B3: 3.61869
Sterimol/B4: 3.76004	Sterimol/L: 12.5185

Surface and Volume Properties
Accessible surface: 383.262	Positive charged surface: 157.859	Negative charged surface: 225.403	Volume: 166.625
Hydrophobic surface: 218.628	Hydrophilic surface: 164.634

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.