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MMsINC code: MMs01718353

Type: Neutral
Formula: C₁₂H₁₁F₃N₂O₃

SMILES:

FC(F)(F)C(=O)\C=C(/NNC(=O)c1ccc(O)cc1)\C

InChI:

InChI=1/C12H11F3N2O3/c1-7(6-10(19)12(13,14)15)16-17-11(20)8-2-4-9(18)5-3-8/h2-6,16,18H,1H3,(H,17,20)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3347 kcal/mol

Physical Properties
Molecular Weight: 288.225 g/mol	logS: -2.85942	SlogP: 2.0817	Reactive groups: 1

Topological Properties
Globularity: 0.0119772	Sterimol/B1: 2.06075	Sterimol/B2: 2.60925	Sterimol/B3: 2.66033
Sterimol/B4: 6.37213	Sterimol/L: 15.84

Surface and Volume Properties
Accessible surface: 489.23	Positive charged surface: 206.998	Negative charged surface: 282.232	Volume: 231.625
Hydrophobic surface: 249.51	Hydrophilic surface: 239.72

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs01718354
ENAMINE-ZINC07002526