MMsINC Database Search


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MMsINC code: MMs01529504

Type: Tautomer
Formula: C₁₁H₉F₃O₂

SMILES:

FC(F)(F)/C(/O)=C\C(=O)c1ccccc1C

InChI:

InChI=1/C11H9F3O2/c1-7-4-2-3-5-8(7)9(15)6-10(16)11(12,13)14/h2-6,16H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0174 kcal/mol

Physical Properties
Molecular Weight: 230.185 g/mol	logS: -3.4266	SlogP: 3.60182	Reactive groups: 1

Topological Properties
Globularity: 0.0231628	Sterimol/B1: 2.087	Sterimol/B2: 2.53964	Sterimol/B3: 2.73424
Sterimol/B4: 6.596	Sterimol/L: 12.3188

Surface and Volume Properties
Accessible surface: 393.488	Positive charged surface: 169.531	Negative charged surface: 223.957	Volume: 189.125
Hydrophobic surface: 250.662	Hydrophilic surface: 142.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs01529500
ENAMINE-ZINC03888462