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MMsINC code: MMs03201168

Type: Ionized
Formula: C₅H₅F₂NO₄-2

SMILES:

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

InChI:

InChI=1/C5H7F2NO4/c6-5(7,1-2(9)10)3(8)4(11)12/h3H,1,8H2,(H,9,10)(H,11,12)/p-2/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5133 kcal/mol

Physical Properties
Molecular Weight: 181.094 g/mol	logS: -0.37974	SlogP: -2.7412	Reactive groups: 1

Topological Properties
Globularity: 0.155989	Sterimol/B1: 2.64096	Sterimol/B2: 3.00343	Sterimol/B3: 3.52891
Sterimol/B4: 4.35045	Sterimol/L: 10.2176

Surface and Volume Properties
Accessible surface: 308.405	Positive charged surface: 113.529	Negative charged surface: 194.877	Volume: 127.75
Hydrophobic surface: 46.1295	Hydrophilic surface: 262.2755

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

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Parent related molecule:

MMs03201167
PUBCHEM-ZINC05112751