MMsINC Database Search


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MMsINC code: MMs02919845

Type: Neutral
Formula: C₁₃H₁₃F₆NO₂

SMILES:

FC(F)(F)C(O)(CC(=O)Nc1cccc(C)c1C)C(F)(F)F

InChI:

InChI=1/C13H13F6NO2/c1-7-4-3-5-9(8(7)2)20-10(21)6-11(22,12(14,15)16)13(17,18)19/h3-5,22H,6H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3838 kcal/mol

Physical Properties
Molecular Weight: 329.24 g/mol	logS: -4.06672	SlogP: 4.32754	Reactive groups: 0

Topological Properties
Globularity: 0.065422	Sterimol/B1: 3.17616	Sterimol/B2: 3.42326	Sterimol/B3: 3.69767
Sterimol/B4: 5.37609	Sterimol/L: 14.5018

Surface and Volume Properties
Accessible surface: 483.536	Positive charged surface: 201.901	Negative charged surface: 281.635	Volume: 248.125
Hydrophobic surface: 269.427	Hydrophilic surface: 214.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.