MMsINC Database Search


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MMsINC code: MMs03584562

Type: Neutral
Formula: C₁₂H₁₀F₃NO₃

SMILES:

FC(F)(F)C(=O)\C=C/N(C)c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=677.974 kcal/mol

Physical Properties
Molecular Weight: 273.21 g/mol	logS: -2.9686	SlogP: 2.886	Reactive groups: 1

Topological Properties
Globularity: 0.550911	Sterimol/B1: 3.37659	Sterimol/B2: 3.50419	Sterimol/B3: 4.96071
Sterimol/B4: 6.0814	Sterimol/L: 9.51831

Surface and Volume Properties
Accessible surface: 414.737	Positive charged surface: 225.192	Negative charged surface: 189.545	Volume: 220.125
Hydrophobic surface: 245.689	Hydrophilic surface: 169.048

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.