PUBCHEM-ZINC05514138

MMsINC code: MMs03293829

• Type: Neutral
• Formula: C₉H₁₈O₄
• SMILES: O(CCCC)CCOCCC(O)=O
• InChI: InChI=1/C9H18O4/c1-2-3-5-12-7-8-13-6-4-9(10)11/h2-8H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=9.38987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.239 g/mol
• logS: -0.79778
• SlogP: 1.2944
• Reactive groups: 0

Topological Properties

• Globularity: 0.0372612
• Sterimol/B1: 2.43141
• Sterimol/B2: 2.6357
• Sterimol/B3: 3.25195
• Sterimol/B4: 5.87019
• Sterimol/L: 15.8531

Surface and Volume Properties

• Accessible surface: 462.34
• Positive charged surface: 362.513
• Negative charged surface: 99.8272
• Volume: 198.375
• Hydrophobic surface: 330.612
• Hydrophilic surface: 131.728

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