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MMsINC code: MMs02116697

Type: Tautomer
Formula: C₁₃H₁₂F₃NO₂

SMILES:

FC(F)(F)C(=O)\C=C(/NCC(=O)c1ccccc1)\C

InChI:

InChI=1/C13H12F3NO2/c1-9(7-12(19)13(14,15)16)17-8-11(18)10-5-3-2-4-6-10/h2-7,17H,8H2,1H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4672 kcal/mol

Physical Properties
Molecular Weight: 271.238 g/mol	logS: -3.4498	SlogP: 2.914	Reactive groups: 1

Topological Properties
Globularity: 0.012601	Sterimol/B1: 2.27266	Sterimol/B2: 2.50817	Sterimol/B3: 2.72369
Sterimol/B4: 5.52989	Sterimol/L: 16.0446

Surface and Volume Properties
Accessible surface: 478.097	Positive charged surface: 203.534	Negative charged surface: 274.563	Volume: 230.5
Hydrophobic surface: 292.167	Hydrophilic surface: 185.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02116696
KEYORGANICS-ZINC04024279