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NCID-ZINC01736845

MMsINC code: MMs02358109

Type: Neutral
Formula: C₆H₁₁FO₂

SMILES:

FC(CCCC)C(O)=O

InChI:

InChI=1/C6H11FO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.9642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.15 g/mol	logS: -1.46949	SlogP: 2.0192	Reactive groups: 0

Topological Properties
Globularity: 0.0793851	Sterimol/B1: 2.36122	Sterimol/B2: 2.62058	Sterimol/B3: 2.9965
Sterimol/B4: 3.0784	Sterimol/L: 11.7047

Surface and Volume Properties
Accessible surface: 325.603	Positive charged surface: 209.729	Negative charged surface: 115.875	Volume: 129.125
Hydrophobic surface: 171.273	Hydrophilic surface: 154.33

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

MMs02358110
NCID-ZINC01736845