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MMsINC code: MMs02648928

Type: Neutral
Formula: C₁₀H₉F₃O₃

SMILES:

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

InChI:

InChI=1/C10H9F3O3/c11-10(12,13)9(16-6-8(14)15)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8641 kcal/mol

Physical Properties
Molecular Weight: 234.173 g/mol	logS: -2.57991	SlogP: 2.9066	Reactive groups: 0

Topological Properties
Globularity: 0.129976	Sterimol/B1: 2.84901	Sterimol/B2: 2.92606	Sterimol/B3: 4.0537
Sterimol/B4: 5.23707	Sterimol/L: 12.6978

Surface and Volume Properties
Accessible surface: 408.53	Positive charged surface: 191.245	Negative charged surface: 217.285	Volume: 186.5
Hydrophobic surface: 217.586	Hydrophilic surface: 190.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs02648929
PUBCHEM-ZINC00275280