PUBCHEM-ZINC05513983

MMsINC code: MMs03293722

• Type: Neutral
• Formula: C₈H₁₄O₄
• SMILES: O(C(=O)CCC(O)=O)CCCC
• InChI: InChI=1/C8H14O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=-5.24654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.196 g/mol
• logS: -0.80259
• SlogP: 1.1945
• Reactive groups: 1

Topological Properties

• Globularity: 0.0260791
• Sterimol/B1: 2.37502
• Sterimol/B2: 2.37579
• Sterimol/B3: 2.86284
• Sterimol/B4: 3.67485
• Sterimol/L: 15.5345

Surface and Volume Properties

• Accessible surface: 405.796
• Positive charged surface: 285.017
• Negative charged surface: 120.779
• Volume: 171.75
• Hydrophobic surface: 245.383
• Hydrophilic surface: 160.413

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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