MMsINC Database Search


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MMsINC code: MMs00583506

Type: Neutral
Formula: C₁₁H₁₂F₃NO

SMILES:

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

InChI:

InChI=1/C11H12F3NO/c1-7(2)10(16)15-9-6-4-3-5-8(9)11(12,13)14/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8722 kcal/mol

Physical Properties
Molecular Weight: 231.217 g/mol	logS: -3.05442	SlogP: 3.6114	Reactive groups: 0

Topological Properties
Globularity: 0.0455295	Sterimol/B1: 2.56108	Sterimol/B2: 3.12385	Sterimol/B3: 3.27801
Sterimol/B4: 5.82012	Sterimol/L: 12.3269

Surface and Volume Properties
Accessible surface: 408.07	Positive charged surface: 198.524	Negative charged surface: 209.546	Volume: 199.875
Hydrophobic surface: 258.401	Hydrophilic surface: 149.669

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.