MMsINC Database Search


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MMsINC code: MMs00024658

Type: Ionized
Formula: C₅H₄F₆NO₂-

SMILES:

FC(F)(F)C(C(N)C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14)/p-1/t1-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.30939 kcal/mol

Physical Properties
Molecular Weight: 224.08 g/mol	logS: -1.7805	SlogP: 0.6442	Reactive groups: 0

Topological Properties
Globularity: 0.263601	Sterimol/B1: 2.57168	Sterimol/B2: 3.49567	Sterimol/B3: 3.69578
Sterimol/B4: 4.00124	Sterimol/L: 8.18095

Surface and Volume Properties
Accessible surface: 311.463	Positive charged surface: 80.5084	Negative charged surface: 230.954	Volume: 134.125
Hydrophobic surface: 24.2112	Hydrophilic surface: 287.2518

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

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:

MMs00024657
ALFAAESAR-ZINC04266074