MMsINC Database Search


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MMsINC code: MMs02132182

Type: Neutral
Formula: C₁₁H₁₂F₃NO₂

SMILES:

FC(F)(F)c1ccc(NCC(OCC)=O)cc1

InChI:

InChI=1/C11H12F3NO2/c1-2-17-10(16)7-15-9-5-3-8(4-6-9)11(12,13)14/h3-6,15H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0172 kcal/mol

Physical Properties
Molecular Weight: 247.216 g/mol	logS: -2.97327	SlogP: 2.9919	Reactive groups: 1

Topological Properties
Globularity: 0.0157283	Sterimol/B1: 2.37546	Sterimol/B2: 2.81479	Sterimol/B3: 2.99817
Sterimol/B4: 4.71956	Sterimol/L: 16.0714

Surface and Volume Properties
Accessible surface: 460.72	Positive charged surface: 242.313	Negative charged surface: 218.406	Volume: 212.625
Hydrophobic surface: 270.422	Hydrophilic surface: 190.298

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.