MMsINC Database Search


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MMsINC code: MMs01972314

Type: Neutral
Formula: C₁₂H₁₁F₆NO₂

SMILES:

FC(F)(F)C(O)(C(F)(F)F)c1cc(NC(=O)C)ccc1C

InChI:

InChI=1/C12H11F6NO2/c1-6-3-4-8(19-7(2)20)5-9(6)10(21,11(13,14)15)12(16,17)18/h3-5,21H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.312 kcal/mol

Physical Properties
Molecular Weight: 315.213 g/mol	logS: -4.00525	SlogP: 4.41692	Reactive groups: 0

Topological Properties
Globularity: 0.0860286	Sterimol/B1: 2.63436	Sterimol/B2: 3.27769	Sterimol/B3: 3.82905
Sterimol/B4: 6.56324	Sterimol/L: 12.8623

Surface and Volume Properties
Accessible surface: 445.858	Positive charged surface: 190.96	Negative charged surface: 254.898	Volume: 229.625
Hydrophobic surface: 215.073	Hydrophilic surface: 230.785

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.