MMsINC Database Search


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MMsINC code: MMs03286843

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)c1ccccc1CNC(=O)C(C)C

InChI:

InChI=1/C12H14F3NO/c1-8(2)11(17)16-7-9-5-3-4-6-10(9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8347 kcal/mol

Physical Properties
Molecular Weight: 245.244 g/mol	logS: -2.99846	SlogP: 3.5555	Reactive groups: 0

Topological Properties
Globularity: 0.111705	Sterimol/B1: 2.239	Sterimol/B2: 2.92309	Sterimol/B3: 4.59619
Sterimol/B4: 5.74506	Sterimol/L: 13.2754

Surface and Volume Properties
Accessible surface: 442.706	Positive charged surface: 229.177	Negative charged surface: 213.529	Volume: 218
Hydrophobic surface: 285.316	Hydrophilic surface: 157.39

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.