MMsINC Database Search


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MMsINC code: MMs02648927

Type: Ionized
Formula: C₁₀H₈F₃O₃-

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)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.964 kcal/mol

Physical Properties
Molecular Weight: 233.165 g/mol	logS: -2.84036	SlogP: 1.5719	Reactive groups: 0

Topological Properties
Globularity: 0.189027	Sterimol/B1: 3.31891	Sterimol/B2: 3.61641	Sterimol/B3: 3.84129
Sterimol/B4: 4.93927	Sterimol/L: 11.7698

Surface and Volume Properties
Accessible surface: 403.941	Positive charged surface: 164.179	Negative charged surface: 239.762	Volume: 186.375
Hydrophobic surface: 218.981	Hydrophilic surface: 184.96

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

search links for this molecule:

Parent related molecule:

MMs02648926
PUBCHEM-ZINC00275279