MMsINC Database Search


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MMsINC code: MMs01974497

Type: Neutral
Formula: C₉H₈F₃NO

SMILES:

FC(F)(F)C(=O)Nc1ccccc1C

InChI:

InChI=1/C9H8F3NO/c1-6-4-2-3-5-7(6)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)=74.4361 kcal/mol

Physical Properties
Molecular Weight: 203.163 g/mol	logS: -2.83043	SlogP: 2.91572	Reactive groups: 0

Topological Properties
Globularity: 0.0407651	Sterimol/B1: 2.00022	Sterimol/B2: 2.41351	Sterimol/B3: 2.87471
Sterimol/B4: 6.72019	Sterimol/L: 11.2399

Surface and Volume Properties
Accessible surface: 367.803	Positive charged surface: 149.76	Negative charged surface: 218.042	Volume: 165.125
Hydrophobic surface: 220.789	Hydrophilic surface: 147.014

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.