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MMsINC code: MMs02116696

Type: Neutral
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)=91.3614 kcal/mol

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

Topological Properties
Globularity: 0.0143057	Sterimol/B1: 1.98948	Sterimol/B2: 2.56219	Sterimol/B3: 2.71347
Sterimol/B4: 6.44354	Sterimol/L: 15.4395

Surface and Volume Properties
Accessible surface: 477.255	Positive charged surface: 203.231	Negative charged surface: 274.024	Volume: 233.625
Hydrophobic surface: 301.472	Hydrophilic surface: 175.783

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

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Ions/Tautomers related molecules

MMs02116697
KEYORGANICS-ZINC04024279