MMsINC Database Search


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MMsINC code: MMs00543474

Type: Neutral
Formula: C₁₃H₁₃F₆NO

SMILES:

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

InChI:

InChI=1/C13H13F6NO/c1-7(2)8-5-3-4-6-9(8)20-11(21)10(12(14,15)16)13(17,18)19/h3-7,10H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0994 kcal/mol

Physical Properties
Molecular Weight: 313.241 g/mol	logS: -4.70034	SlogP: 5.3291	Reactive groups: 1

Topological Properties
Globularity: 0.124084	Sterimol/B1: 2.39477	Sterimol/B2: 2.56075	Sterimol/B3: 4.83024
Sterimol/B4: 7.33783	Sterimol/L: 12.186

Surface and Volume Properties
Accessible surface: 472.505	Positive charged surface: 197.408	Negative charged surface: 275.097	Volume: 242.875
Hydrophobic surface: 245.347	Hydrophilic surface: 227.158

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.