MMsINC Database Search


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MMsINC code: MMs02648929

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9649 kcal/mol

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

Topological Properties
Globularity: 0.18933	Sterimol/B1: 3.32047	Sterimol/B2: 3.61452	Sterimol/B3: 3.83862
Sterimol/B4: 4.94138	Sterimol/L: 11.7681

Surface and Volume Properties
Accessible surface: 404.778	Positive charged surface: 165.506	Negative charged surface: 239.272	Volume: 186.375
Hydrophobic surface: 219.528	Hydrophilic surface: 185.25

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:

MMs02648928
PUBCHEM-ZINC00275280