PUBCHEM-ZINC06273006

MMsINC code: MMs03651865

• Type: Neutral
• Formula: C₅H₈O₄
• SMILES: OC(=O)C(CC)C(O)=O
• InChI: InChI=1/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=-3.41768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.115 g/mol
• logS: -0.18113
• SlogP: 0.1818
• Reactive groups: 0

Topological Properties

• Globularity: 0.136619
• Sterimol/B1: 2.69117
• Sterimol/B2: 3.05797
• Sterimol/B3: 3.73356
• Sterimol/B4: 4.16921
• Sterimol/L: 9.33753

Surface and Volume Properties

• Accessible surface: 297.773
• Positive charged surface: 188.209
• Negative charged surface: 109.564
• Volume: 115.875
• Hydrophobic surface: 100.196
• Hydrophilic surface: 197.577

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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