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MMsINC code: MMs01314893

Type: Tautomer
Formula: C₁₀H₉F₃O₃

SMILES:

FC(F)(F)C(O)(CC(O)=O)c1ccccc1

InChI:

InChI=1/C10H9F3O3/c11-10(12,13)9(16,6-8(14)15)7-4-2-1-3-5-7/h1-5,16H,6H2,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3793 kcal/mol

Physical Properties
Molecular Weight: 234.173 g/mol	logS: -2.11665	SlogP: 2.6426	Reactive groups: 0

Topological Properties
Globularity: 0.306995	Sterimol/B1: 3.39422	Sterimol/B2: 3.58329	Sterimol/B3: 4.03813
Sterimol/B4: 5.17463	Sterimol/L: 9.99632

Surface and Volume Properties
Accessible surface: 375.421	Positive charged surface: 171.525	Negative charged surface: 203.896	Volume: 183.625
Hydrophobic surface: 181.3	Hydrophilic surface: 194.121

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01314892
ENAMINE-ZINC03223719