MMsINC Database Search


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MMsINC code: MMs00048269

Type: Ionized
Formula: C₈H₅F₃NO₃-

SMILES:

FC(F)(F)Oc1cc(ccc1N)C(=O)[O-]

InChI:

InChI=1/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1283 kcal/mol

Physical Properties
Molecular Weight: 220.126 g/mol	logS: -2.52494	SlogP: 0.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0271612	Sterimol/B1: 2.59999	Sterimol/B2: 2.60229	Sterimol/B3: 3.89869
Sterimol/B4: 5.44379	Sterimol/L: 11.0913

Surface and Volume Properties
Accessible surface: 359.712	Positive charged surface: 133.6	Negative charged surface: 226.112	Volume: 159.75
Hydrophobic surface: 101.418	Hydrophilic surface: 258.294

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:

MMs00048268
APOLLO-ZINC00167293