MMsINC Database Search


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

MMsINC code: MMs02683907

Type: Neutral
Formula: C₁₂H₁₁F₆NO

SMILES:

FC(F)(F)c1cc(cc(NC(=O)C(C)C)c1)C(F)(F)F

InChI:

InChI=1/C12H11F6NO/c1-6(2)10(20)19-9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-6H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9479 kcal/mol

Physical Properties
Molecular Weight: 299.214 g/mol	logS: -4.11097	SlogP: 4.9417	Reactive groups: 0

Topological Properties
Globularity: 0.0478362	Sterimol/B1: 2.54961	Sterimol/B2: 3.20448	Sterimol/B3: 4.05892
Sterimol/B4: 5.82505	Sterimol/L: 12.8662

Surface and Volume Properties
Accessible surface: 466.46	Positive charged surface: 177.623	Negative charged surface: 288.837	Volume: 228
Hydrophobic surface: 188.114	Hydrophilic surface: 278.346

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.