MMsINC Database Search


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MMsINC code: MMs03638188

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C12H14F3NO/c1-9(16-11(17)12(13,14)15)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5556 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -3.20445	SlogP: 3.10607	Reactive groups: 0

Topological Properties
Globularity: 0.091414	Sterimol/B1: 2.43873	Sterimol/B2: 2.51719	Sterimol/B3: 4.11547
Sterimol/B4: 6.43121	Sterimol/L: 13.9841

Surface and Volume Properties
Accessible surface: 455.761	Positive charged surface: 216.608	Negative charged surface: 239.153	Volume: 219.375
Hydrophobic surface: 288.284	Hydrophilic surface: 167.477

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.