MMsINC Database Search


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MMsINC code: MMs00909954

Type: Neutral
Formula: C₁₂H₁₁F₆NO

SMILES:

FC(F)(F)C(C(=O)Nc1ccccc1C)(C(F)(F)F)C

InChI:

InChI=1/C12H11F6NO/c1-7-5-3-4-6-8(7)19-9(20)10(2,11(13,14)15)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)=21.6493 kcal/mol

Physical Properties
Molecular Weight: 299.214 g/mol	logS: -3.87167	SlogP: 4.90422	Reactive groups: 1

Topological Properties
Globularity: 0.100342	Sterimol/B1: 1.99505	Sterimol/B2: 3.5352	Sterimol/B3: 3.61097
Sterimol/B4: 6.73638	Sterimol/L: 12.6447

Surface and Volume Properties
Accessible surface: 439.226	Positive charged surface: 172.462	Negative charged surface: 266.764	Volume: 227.125
Hydrophobic surface: 253.97	Hydrophilic surface: 185.256

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.