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MMsINC code: MMs02225638

Type: Ionized
Formula: C₄H₃F₂NO₄-2

SMILES:

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

InChI:

InChI=1/C4H5F2NO4/c5-4(6,3(10)11)1(7)2(8)9/h1H,7H2,(H,8,9)(H,10,11)/p-2/t1-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.269 kcal/mol

Physical Properties
Molecular Weight: 167.067 g/mol	logS: -0.49782	SlogP: -3.1313	Reactive groups: 1

Topological Properties
Globularity: 0.131982	Sterimol/B1: 2.54098	Sterimol/B2: 3.06127	Sterimol/B3: 3.26902
Sterimol/B4: 3.81961	Sterimol/L: 9.67596

Surface and Volume Properties
Accessible surface: 280.998	Positive charged surface: 88.0245	Negative charged surface: 192.974	Volume: 109.125
Hydrophobic surface: 15.3623	Hydrophilic surface: 265.6357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02225637
NCID-ZINC01563894