NCID-ZINC01648225

MMsINC code: MMs02288453

• Type: Ionized
• Formula: C₁₀H₁₇O₂-
• SMILES: O=C([O-])CCCCC1CCCC1
• InChI: InChI=1/C10H18O2/c11-10(12)8-4-3-7-9-5-1-2-6-9/h9H,1-8H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=11.894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.244 g/mol
• logS: -3.56046
• SlogP: 1.4869
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616059
• Sterimol/B1: 2.32492
• Sterimol/B2: 2.72714
• Sterimol/B3: 3.10284
• Sterimol/B4: 4.64246
• Sterimol/L: 13.8538

Surface and Volume Properties

• Accessible surface: 401.817
• Positive charged surface: 288.814
• Negative charged surface: 113.002
• Volume: 184.5
• Hydrophobic surface: 302.591
• Hydrophilic surface: 99.226

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