MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00061435

Type: Neutral
Formula: C₁₀H₈F₃NO₂

SMILES:

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

InChI:

InChI=1/C10H8F3NO2/c1-6(15)7-2-4-8(5-3-7)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3762 kcal/mol

Physical Properties
Molecular Weight: 231.173 g/mol	logS: -2.98223	SlogP: 2.8099	Reactive groups: 0

Topological Properties
Globularity: 0.024611	Sterimol/B1: 2.51735	Sterimol/B2: 2.87928	Sterimol/B3: 3.42623
Sterimol/B4: 4.27741	Sterimol/L: 13.4798

Surface and Volume Properties
Accessible surface: 398.302	Positive charged surface: 160.207	Negative charged surface: 238.095	Volume: 184.5
Hydrophobic surface: 201.868	Hydrophilic surface: 196.434

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.