PUBCHEM-ZINC05113113

MMsINC code: MMs03201472

• Type: Ionized
• Formula: C₉H₁₆FO₂-
• SMILES: FCCCCCCCCC(=O)[O-]
• InChI: InChI=1/C9H17FO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=2.88154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.223 g/mol
• logS: -2.20341
• SlogP: 1.4365
• Reactive groups: 1

Topological Properties

• Globularity: 0.0369794
• Sterimol/B1: 2.36902
• Sterimol/B2: 2.38254
• Sterimol/B3: 3.02621
• Sterimol/B4: 3.03765
• Sterimol/L: 15.569

Surface and Volume Properties

• Accessible surface: 412.805
• Positive charged surface: 280.896
• Negative charged surface: 131.909
• Volume: 178.875
• Hydrophobic surface: 279.157
• Hydrophilic surface: 133.648

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