PUBCHEM-ZINC02040795

MMsINC code: MMs02862856

• Type: Neutral
• Formula: C₇H₁₃FO₂
• SMILES: FCCCCCCC(O)=O
• InChI: InChI=1/C7H13FO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)

Potential Energy
Epot(MMFF94)=-3.63517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.177 g/mol
• logS: -0.91252
• SlogP: 1.991
• Reactive groups: 1

Topological Properties

• Globularity: 0.0483067
• Sterimol/B1: 2.13404
• Sterimol/B2: 2.37493
• Sterimol/B3: 2.3759
• Sterimol/B4: 3.7908
• Sterimol/L: 13.4067

Surface and Volume Properties

• Accessible surface: 353.836
• Positive charged surface: 246.255
• Negative charged surface: 107.582
• Volume: 144.375
• Hydrophobic surface: 218.634
• Hydrophilic surface: 135.202

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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