PUBCHEM-ZINC05854976

MMsINC code: MMs03419096

• Type: Neutral
• Formula: C₉H₁₄O₄
• SMILES: OC(=O)CCCCCC(=O)C(=O)C
• InChI: InChI=1/C9H14O4/c1-7(10)8(11)5-3-2-4-6-9(12)13/h2-6H2,1H3,(H,12,13)

Potential Energy
Epot(MMFF94)=11.5782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.207 g/mol
• logS: -0.93904
• SlogP: 1.1796
• Reactive groups: 1

Topological Properties

• Globularity: 0.0265919
• Sterimol/B1: 2.37559
• Sterimol/B2: 2.51205
• Sterimol/B3: 2.92027
• Sterimol/B4: 3.79439
• Sterimol/L: 15.6091

Surface and Volume Properties

• Accessible surface: 419.904
• Positive charged surface: 277.179
• Negative charged surface: 142.725
• Volume: 181.375
• Hydrophobic surface: 248.183
• Hydrophilic surface: 171.721

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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