PUBCHEM-ZINC01532655

MMsINC code: MMs02813681

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

Potential Energy
Epot(MMFF94)=18.2549 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: 0.0560252
• Sterimol/B1: 2.43076
• Sterimol/B2: 2.63576
• Sterimol/B3: 2.83113
• Sterimol/B4: 3.74305
• Sterimol/L: 10.9317

Surface and Volume Properties

• Accessible surface: 292.384
• Positive charged surface: 168.66
• Negative charged surface: 123.724
• Volume: 112.5
• Hydrophobic surface: 92.297
• Hydrophilic surface: 200.087

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