MMsINC Database Search


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MMsINC code: MMs03540102

Type: Ionized
Formula: C₁₂H₄F₆NO₂-

SMILES:

FC(F)(F)c1cc2nc(cc(c2cc1)C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C12H5F6NO2/c13-11(14,15)5-1-2-6-7(10(20)21)4-9(12(16,17)18)19-8(6)3-5/h1-4H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1035 kcal/mol

Physical Properties
Molecular Weight: 308.157 g/mol	logS: -4.46929	SlogP: 3.2589	Reactive groups: 0

Topological Properties
Globularity: 0.0276431	Sterimol/B1: 2.5464	Sterimol/B2: 2.62173	Sterimol/B3: 4.36358
Sterimol/B4: 5.77058	Sterimol/L: 11.8421

Surface and Volume Properties
Accessible surface: 427.443	Positive charged surface: 96.3488	Negative charged surface: 327.468	Volume: 211.375
Hydrophobic surface: 123.186	Hydrophilic surface: 304.257

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:

MMs03540101
PUBCHEM-ZINC06093933