MMsINC Database Search


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MMsINC code: MMs03286837

Type: Neutral
Formula: C₁₂H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)CNC(=O)C(C)C

InChI:

InChI=1/C12H14F3NO/c1-8(2)11(17)16-7-9-3-5-10(6-4-9)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)=33.2155 kcal/mol

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

Topological Properties
Globularity: 0.0774762	Sterimol/B1: 1.99108	Sterimol/B2: 2.93529	Sterimol/B3: 3.92181
Sterimol/B4: 5.29708	Sterimol/L: 14.6893

Surface and Volume Properties
Accessible surface: 461.228	Positive charged surface: 234.991	Negative charged surface: 226.238	Volume: 219.5
Hydrophobic surface: 275.871	Hydrophilic surface: 185.357

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.