PUBCHEM-ZINC02012819

MMsINC code: MMs02850238

• Type: Ionized
• Formula: C₉H₁₇O₂-
• SMILES: O=C([O-])CCCCCC(C)C
• InChI: InChI=1/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=6.44945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.233 g/mol
• logS: -3.14728
• SlogP: 1.3428
• Reactive groups: 0

Topological Properties

• Globularity: 0.0548775
• Sterimol/B1: 2.23876
• Sterimol/B2: 2.57186
• Sterimol/B3: 3.27733
• Sterimol/B4: 4.71188
• Sterimol/L: 14.1128

Surface and Volume Properties

• Accessible surface: 395.235
• Positive charged surface: 272.621
• Negative charged surface: 122.614
• Volume: 177.25
• Hydrophobic surface: 261.338
• Hydrophilic surface: 133.897

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