PUBCHEM-ZINC02034000

MMsINC code: MMs02860366

• Type: Ionized
• Formula: C₉H₁₃O₂-
• SMILES: O=C([O-])CCCCCCC#C
• InChI: InChI=1/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h1H,3-8H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=4.03321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.201 g/mol
• logS: -2.5902
• SlogP: 0.710108
• Reactive groups: 0

Topological Properties

• Globularity: 0.03879
• Sterimol/B1: 2.077
• Sterimol/B2: 2.36805
• Sterimol/B3: 2.36859
• Sterimol/B4: 3.83803
• Sterimol/L: 15.0875

Surface and Volume Properties

• Accessible surface: 398.585
• Positive charged surface: 231.377
• Negative charged surface: 167.208
• Volume: 170
• Hydrophobic surface: 282.889
• Hydrophilic surface: 115.696

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