MMsINC Database Search


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MMsINC code: MMs00728812

Type: Neutral
Formula: C₁₃H₁₃F₆NO₂

SMILES:

FC(F)(F)C(O)(CC(=O)NC(C)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C13H13F6NO2/c1-8(9-5-3-2-4-6-9)20-10(21)7-11(22,12(14,15)16)13(17,18)19/h2-6,8,22H,7H2,1H3,(H,20,21)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2655 kcal/mol

Physical Properties
Molecular Weight: 329.24 g/mol	logS: -3.70358	SlogP: 4.0449	Reactive groups: 0

Topological Properties
Globularity: 0.0978739	Sterimol/B1: 2.19001	Sterimol/B2: 2.50802	Sterimol/B3: 4.49915
Sterimol/B4: 5.8926	Sterimol/L: 14.8034

Surface and Volume Properties
Accessible surface: 489.033	Positive charged surface: 208.183	Negative charged surface: 280.85	Volume: 253.875
Hydrophobic surface: 252.528	Hydrophilic surface: 236.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.