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MMsINC code: MMs03201167

Type: Neutral
Formula: C₅H₇F₂NO₄

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)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3651 kcal/mol

Physical Properties
Molecular Weight: 183.11 g/mol	logS: 0.14116	SlogP: -0.0718	Reactive groups: 1

Topological Properties
Globularity: 0.108249	Sterimol/B1: 2.592	Sterimol/B2: 3.37633	Sterimol/B3: 3.39641
Sterimol/B4: 3.63696	Sterimol/L: 10.7609

Surface and Volume Properties
Accessible surface: 326.153	Positive charged surface: 178.089	Negative charged surface: 148.064	Volume: 134.125
Hydrophobic surface: 49.9071	Hydrophilic surface: 276.2459

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03201168
PUBCHEM-ZINC05112751