MMsINC Database Search


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MMsINC code: MMs00003709

Type: Neutral
Formula: C₉H₈F₃NO

SMILES:

FC(F)(F)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C9H8F3NO/c1-6(14)13-8-4-2-3-7(5-8)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)=48.4484 kcal/mol

Physical Properties
Molecular Weight: 203.163 g/mol	logS: -2.65088	SlogP: 2.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0365047	Sterimol/B1: 2.62953	Sterimol/B2: 2.63499	Sterimol/B3: 2.99425
Sterimol/B4: 5.00202	Sterimol/L: 12.1258

Surface and Volume Properties
Accessible surface: 370.062	Positive charged surface: 160.94	Negative charged surface: 209.122	Volume: 166.75
Hydrophobic surface: 216.92	Hydrophilic surface: 153.142

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.