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ALFAAESAR-ZINC01845847

MMsINC code: MMs00022219

Type: Neutral
Formula: C₄H₄F₂O₄

SMILES:

FC(F)(CC(O)=O)C(O)=O

InChI:

InChI=1/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.25831 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.068 g/mol	logS: -0.16748	SlogP: 0.6009	Reactive groups: 1

Topological Properties
Globularity: 0.0725313	Sterimol/B1: 2.44094	Sterimol/B2: 2.58175	Sterimol/B3: 2.89637
Sterimol/B4: 3.64178	Sterimol/L: 10.3007

Surface and Volume Properties
Accessible surface: 285.393	Positive charged surface: 129.698	Negative charged surface: 155.695	Volume: 104.75
Hydrophobic surface: 36.7733	Hydrophilic surface: 248.6197

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00022220
ALFAAESAR-ZINC01845847