MMsINC Database Search


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

MMsINC code: MMs03246600

Type: Neutral
Formula: C₁₂H₁₀F₃NO₂

SMILES:

FC(F)(F)C(C(OC)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H10F3NO2/c1-18-11(17)10(12(13,14)15)8-6-16-9-5-3-2-4-7(8)9/h2-6,10,16H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7563 kcal/mol

Physical Properties
Molecular Weight: 257.211 g/mol	logS: -3.07553	SlogP: 3.4067	Reactive groups: 1

Topological Properties
Globularity: 0.15724	Sterimol/B1: 2.42038	Sterimol/B2: 3.6321	Sterimol/B3: 4.76668
Sterimol/B4: 5.76596	Sterimol/L: 13.4173

Surface and Volume Properties
Accessible surface: 433.876	Positive charged surface: 229.297	Negative charged surface: 200.376	Volume: 211.125
Hydrophobic surface: 278.92	Hydrophilic surface: 154.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.