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PUBCHEM-ZINC05837497

MMsINC code: MMs03408810

Type: Neutral
Formula: C₅H₉FO₂

SMILES:

FC(CCC)C(O)=O

InChI:

InChI=1/C5H9FO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.04425 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 120.123 g/mol	logS: -0.95427	SlogP: 1.6291	Reactive groups: 0

Topological Properties
Globularity: 0.104433	Sterimol/B1: 2.34334	Sterimol/B2: 2.5723	Sterimol/B3: 2.91134
Sterimol/B4: 3.25604	Sterimol/L: 10.4795

Surface and Volume Properties
Accessible surface: 295.041	Positive charged surface: 182.958	Negative charged surface: 112.083	Volume: 112.875
Hydrophobic surface: 141.664	Hydrophilic surface: 153.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03408811
PUBCHEM-ZINC05837497