MMsINC Database Search


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MMsINC code: MMs03216485

Type: Neutral
Formula: C₁₂H₉F₃O₃

SMILES:

FC(F)(F)/C(/OC(=O)C)=C/C(=O)c1ccccc1

InChI:

InChI=1/C12H9F3O3/c1-8(16)18-11(12(13,14)15)7-10(17)9-5-3-2-4-6-9/h2-7H,1H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.252 kcal/mol

Physical Properties
Molecular Weight: 258.195 g/mol	logS: -3.66815	SlogP: 3.2985	Reactive groups: 1

Topological Properties
Globularity: 0.0541371	Sterimol/B1: 2.38023	Sterimol/B2: 2.477	Sterimol/B3: 3.5343
Sterimol/B4: 6.32472	Sterimol/L: 13.2471

Surface and Volume Properties
Accessible surface: 441.962	Positive charged surface: 187.988	Negative charged surface: 253.974	Volume: 208.375
Hydrophobic surface: 285.665	Hydrophilic surface: 156.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.