PUBCHEM-ZINC02573130

MMsINC code: MMs02903289

• Type: Neutral
• Formula: C₈H₁₆O₄
• SMILES: O(CCCC)CCOCC(O)=O
• InChI: InChI=1/C8H16O4/c1-2-3-4-11-5-6-12-7-8(9)10/h2-7H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=26.422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.212 g/mol
• logS: -0.91586
• SlogP: 0.9043
• Reactive groups: 0

Topological Properties

• Globularity: 0.044941
• Sterimol/B1: 2.61717
• Sterimol/B2: 2.85606
• Sterimol/B3: 3.15616
• Sterimol/B4: 5.41259
• Sterimol/L: 14.5384

Surface and Volume Properties

• Accessible surface: 434.717
• Positive charged surface: 338.898
• Negative charged surface: 95.8194
• Volume: 178.875
• Hydrophobic surface: 295.537
• Hydrophilic surface: 139.18

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