PUBCHEM-ZINC01529524

MMsINC code: MMs02812910

• Type: Neutral
• Formula: C₅H₆O₄
• SMILES: OC(=O)CCC(=O)C=O
• InChI: InChI=1/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)

Potential Energy
Epot(MMFF94)=7.36439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.099 g/mol
• logS: 0.28588
• SlogP: -0.3808
• Reactive groups: 1

Topological Properties

• Globularity: 0.0409433
• Sterimol/B1: 2.37488
• Sterimol/B2: 2.37526
• Sterimol/B3: 2.82286
• Sterimol/B4: 3.7644
• Sterimol/L: 11.1136

Surface and Volume Properties

• Accessible surface: 290.753
• Positive charged surface: 169.78
• Negative charged surface: 120.973
• Volume: 111.5
• Hydrophobic surface: 89.7835
• Hydrophilic surface: 200.9695

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