MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00458125

Type: Neutral
Formula: C₁₂H₁₀F₃NO₃

SMILES:

FC(F)(F)C=1Nc2c(cc(OC)c(OC)c2)C(=O)C=1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4471 kcal/mol

Physical Properties
Molecular Weight: 273.21 g/mol	logS: -3.39021	SlogP: 3.1781	Reactive groups: 1

Topological Properties
Globularity: 0.0246043	Sterimol/B1: 2.63785	Sterimol/B2: 2.63829	Sterimol/B3: 2.67546
Sterimol/B4: 7.57291	Sterimol/L: 12.9016

Surface and Volume Properties
Accessible surface: 449.148	Positive charged surface: 254.725	Negative charged surface: 194.423	Volume: 217.25
Hydrophobic surface: 269.245	Hydrophilic surface: 179.903

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.