MMsINC Database Search


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MMsINC code: MMs00459680

Type: Neutral
Formula: C₁₂H₁₀F₃NO₃

SMILES:

FC(F)(F)C1=CC(=O)N(c2c1cc(O)c(OC)c2)C

InChI:

InChI=1/C12H10F3NO3/c1-16-8-5-10(19-2)9(17)3-6(8)7(4-11(16)18)12(13,14)15/h3-5,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0221 kcal/mol

Physical Properties
Molecular Weight: 273.21 g/mol	logS: -2.89021	SlogP: 2.7428	Reactive groups: 0

Topological Properties
Globularity: 0.0339339	Sterimol/B1: 2.32365	Sterimol/B2: 2.51398	Sterimol/B3: 2.76228
Sterimol/B4: 8.10111	Sterimol/L: 12.6908

Surface and Volume Properties
Accessible surface: 429.941	Positive charged surface: 247.996	Negative charged surface: 181.945	Volume: 215.375
Hydrophobic surface: 235.891	Hydrophilic surface: 194.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.