PUBCHEM-ZINC06273006

MMsINC code: MMs03651866

• Type: Ionized
• Formula: C₅H₆O₄-2
• SMILES: O=C([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)/p-2

Potential Energy
Epot(MMFF94)=9.5601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.099 g/mol
• logS: -0.70203
• SlogP: -2.4876
• Reactive groups: 0

Topological Properties

• Globularity: 0.257593
• Sterimol/B1: 2.6708
• Sterimol/B2: 3.27896
• Sterimol/B3: 3.31777
• Sterimol/B4: 3.77069
• Sterimol/L: 8.37724

Surface and Volume Properties

• Accessible surface: 285.132
• Positive charged surface: 126.44
• Negative charged surface: 158.692
• Volume: 110.25
• Hydrophobic surface: 102.507
• Hydrophilic surface: 182.625

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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