MMsINC Database Search


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MMsINC code: MMs00058750

Type: Ionized
Formula: C₈H₄F₃O₂-

SMILES:

Fc1c(F)c(F)ccc1CC(=O)[O-]

InChI:

InChI=1/C8H5F3O2/c9-5-2-1-4(3-6(12)13)7(10)8(5)11/h1-2H,3H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1548 kcal/mol

Physical Properties
Molecular Weight: 189.112 g/mol	logS: -2.56114	SlogP: 0.39627	Reactive groups: 0

Topological Properties
Globularity: 0.0929387	Sterimol/B1: 2.65235	Sterimol/B2: 2.6709	Sterimol/B3: 3.64173
Sterimol/B4: 5.13333	Sterimol/L: 10.0224

Surface and Volume Properties
Accessible surface: 328.103	Positive charged surface: 121.116	Negative charged surface: 206.987	Volume: 140.875
Hydrophobic surface: 241.309	Hydrophilic surface: 86.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00058749
APOLLO-ZINC04290226