MMsINC Database Search


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MMsINC code: MMs00528781

Type: Neutral
Formula: C₁₂H₁₀F₃NO₃

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H10F3NO3/c1-19-10(17)11(18,12(13,14)15)8-6-16-9-5-3-2-4-7(8)9/h2-6,16,18H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0997 kcal/mol

Physical Properties
Molecular Weight: 273.21 g/mol	logS: -2.93696	SlogP: 2.8222	Reactive groups: 1

Topological Properties
Globularity: 0.194817	Sterimol/B1: 2.50197	Sterimol/B2: 3.2446	Sterimol/B3: 5.38425
Sterimol/B4: 5.85966	Sterimol/L: 12.3762

Surface and Volume Properties
Accessible surface: 427.883	Positive charged surface: 231.226	Negative charged surface: 194.871	Volume: 217.625
Hydrophobic surface: 250.609	Hydrophilic surface: 177.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.