NCID-ZINC01529498

MMsINC code: MMs02218759

• Type: Ionized
• Formula: C₁₂H₂₃O₂-
• SMILES: O=C([O-])CCCCCCCCCCC
• InChI: InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1

Potential Energy
Epot(MMFF94)=0.227708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.314 g/mol
• logS: -4.69294
• SlogP: 2.6572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0224921
• Sterimol/B1: 2.37158
• Sterimol/B2: 2.37288
• Sterimol/B3: 2.96417
• Sterimol/B4: 3.00077
• Sterimol/L: 19.1521

Surface and Volume Properties

• Accessible surface: 509.673
• Positive charged surface: 380.981
• Negative charged surface: 128.692
• Volume: 229.25
• Hydrophobic surface: 390.881
• Hydrophilic surface: 118.792

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