MMsINC Database Search


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MMsINC code: MMs00054803

Type: Ionized
Formula: C₈H₄F₃O₃-

SMILES:

FC(F)(F)c1cc(ccc1O)C(=O)[O-]

InChI:

InChI=1/C8H5F3O3/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1394 kcal/mol

Physical Properties
Molecular Weight: 205.111 g/mol	logS: -2.30933	SlogP: 1.086	Reactive groups: 0

Topological Properties
Globularity: 0.0287038	Sterimol/B1: 2.58484	Sterimol/B2: 2.58486	Sterimol/B3: 3.22754
Sterimol/B4: 5.19667	Sterimol/L: 10.5149

Surface and Volume Properties
Accessible surface: 335.138	Positive charged surface: 98.4454	Negative charged surface: 236.693	Volume: 146.625
Hydrophobic surface: 114.859	Hydrophilic surface: 220.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00054802
APOLLO-ZINC02572877