MMsINC Database Search


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MMsINC code: MMs00022825

Type: Neutral
Formula: C₅H₈FNO₄

SMILES:

FC(CC(N)C(O)=O)C(O)=O

InChI:

InChI=1/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5327 kcal/mol

Physical Properties
Molecular Weight: 165.12 g/mol	logS: 0.20096	SlogP: -0.369	Reactive groups: 0

Topological Properties
Globularity: 0.119314	Sterimol/B1: 2.94369	Sterimol/B2: 3.11518	Sterimol/B3: 3.25051
Sterimol/B4: 4.02639	Sterimol/L: 10.4881

Surface and Volume Properties
Accessible surface: 323.781	Positive charged surface: 184.944	Negative charged surface: 138.837	Volume: 130.75
Hydrophobic surface: 58.832	Hydrophilic surface: 264.949

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00022826
ALFAAESAR-ZINC02169443