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MMsINC code: MMs00533361

Type: Neutral
Formula: C₁₂H₁₀F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)\C(=C\C(O)=O)\C)ccc1

InChI:

InChI=1/C12H10F3NO3/c1-7(5-10(17)18)11(19)16-9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,16,19)(H,17,18)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6643 kcal/mol

Physical Properties
Molecular Weight: 273.21 g/mol	logS: -3.16213	SlogP: 2.9863	Reactive groups: 0

Topological Properties
Globularity: 0.134541	Sterimol/B1: 2.27077	Sterimol/B2: 3.17842	Sterimol/B3: 4.68978
Sterimol/B4: 6.59585	Sterimol/L: 13.0881

Surface and Volume Properties
Accessible surface: 460.864	Positive charged surface: 200.609	Negative charged surface: 260.255	Volume: 223.625
Hydrophobic surface: 238.248	Hydrophilic surface: 222.616

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

MMs00533362
CHEMBLOCK-ZINC02707817