MMsINC Database Search


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MMsINC code: MMs02913142

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)c1ccccc1NC(=O)C(CC)C

InChI:

InChI=1/C12H14F3NO/c1-3-8(2)11(17)16-10-7-5-4-6-9(10)12(13,14)15/h4-8H,3H2,1-2H3,(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9886 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -3.56964	SlogP: 4.0015	Reactive groups: 0

Topological Properties
Globularity: 0.0394424	Sterimol/B1: 2.66249	Sterimol/B2: 3.16546	Sterimol/B3: 4.16878
Sterimol/B4: 4.76207	Sterimol/L: 13.4291

Surface and Volume Properties
Accessible surface: 434.059	Positive charged surface: 220.542	Negative charged surface: 213.517	Volume: 219.25
Hydrophobic surface: 282.38	Hydrophilic surface: 151.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.