PUBCHEM-ZINC02040795

MMsINC code: MMs02862857

• Type: Ionized
• Formula: C₇H₁₂FO₂-
• SMILES: FCCCCCCC(=O)[O-]
• InChI: InChI=1/C7H13FO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=2.11374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.169 g/mol
• logS: -1.17297
• SlogP: 0.6563
• Reactive groups: 1

Topological Properties

• Globularity: 0.0559797
• Sterimol/B1: 2.18209
• Sterimol/B2: 2.37285
• Sterimol/B3: 2.37852
• Sterimol/B4: 3.8835
• Sterimol/L: 13.028

Surface and Volume Properties

• Accessible surface: 350.414
• Positive charged surface: 225.656
• Negative charged surface: 124.758
• Volume: 144.125
• Hydrophobic surface: 218.348
• Hydrophilic surface: 132.066

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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