MMsINC Database Search


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MMsINC code: MMs00615740

Type: Neutral
Formula: C₁₃H₁₃F₆NO₂

SMILES:

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

InChI:

InChI=1/C13H13F6NO2/c1-6-4-9(5-7(2)10(6)20-8(3)21)11(22,12(14,15)16)13(17,18)19/h4-5,22H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.818 kcal/mol

Physical Properties
Molecular Weight: 329.24 g/mol	logS: -3.85227	SlogP: 4.72534	Reactive groups: 0

Topological Properties
Globularity: 0.0951213	Sterimol/B1: 2.23476	Sterimol/B2: 3.39222	Sterimol/B3: 4.32191
Sterimol/B4: 7.05304	Sterimol/L: 13.4602

Surface and Volume Properties
Accessible surface: 470.938	Positive charged surface: 196.44	Negative charged surface: 274.498	Volume: 250.375
Hydrophobic surface: 240.631	Hydrophilic surface: 230.307

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.