MMsINC Database Search


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MMsINC code: MMs03382883

Type: Neutral
Formula: C₁₂H₁₀F₃NO

SMILES:

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

InChI:

InChI=1/C12H10F3NO/c13-12(14,15)11(17)6-5-8-7-16-10-4-2-1-3-9(8)10/h1-7,11,16-17H/b6-5+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6831 kcal/mol

Physical Properties
Molecular Weight: 241.212 g/mol	logS: -3.03461	SlogP: 3.5242	Reactive groups: 0

Topological Properties
Globularity: 0.0409404	Sterimol/B1: 2.48213	Sterimol/B2: 3.31323	Sterimol/B3: 3.53527
Sterimol/B4: 5.91912	Sterimol/L: 13.9198

Surface and Volume Properties
Accessible surface: 433.967	Positive charged surface: 178.969	Negative charged surface: 249.155	Volume: 205.25
Hydrophobic surface: 232.42	Hydrophilic surface: 201.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.