MMsINC Database Search


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MMsINC code: MMs00052044

Type: Ionized
Formula: C₉H₄F₃O₃-

SMILES:

Fc1ccc(cc1)C(F)(F)C(=O)C(=O)[O-]

InChI:

InChI=1/C9H5F3O3/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6665 kcal/mol

Physical Properties
Molecular Weight: 217.122 g/mol	logS: -2.9444	SlogP: 0.548	Reactive groups: 0

Topological Properties
Globularity: 0.124057	Sterimol/B1: 2.71918	Sterimol/B2: 2.82046	Sterimol/B3: 3.45942
Sterimol/B4: 4.87687	Sterimol/L: 11.4627

Surface and Volume Properties
Accessible surface: 348.585	Positive charged surface: 110.829	Negative charged surface: 237.755	Volume: 158.625
Hydrophobic surface: 177.859	Hydrophilic surface: 170.726

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

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:

MMs00052043
APOLLO-ZINC02386503