PUBCHEM-ZINC02012819

MMsINC code: MMs02850237

• Type: Neutral
• Formula: C₉H₁₈O₂
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=1.65082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.241 g/mol
• logS: -2.88683
• SlogP: 2.6775
• Reactive groups: 0

Topological Properties

• Globularity: 0.050837
• Sterimol/B1: 2.10506
• Sterimol/B2: 2.54955
• Sterimol/B3: 3.3327
• Sterimol/B4: 4.59622
• Sterimol/L: 14.363

Surface and Volume Properties

• Accessible surface: 405.449
• Positive charged surface: 298.884
• Negative charged surface: 106.564
• Volume: 178.875
• Hydrophobic surface: 261.762
• Hydrophilic surface: 143.687

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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