PUBCHEM-ZINC02047154

MMsINC code: MMs02865281

• Type: Neutral
• Formula: C₅H₄O₆
• SMILES: OC(=O)C(=O)CC(=O)C(O)=O
• InChI: InChI=1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=34.3843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.081 g/mol
• logS: -0.12684
• SlogP: -1.3161
• Reactive groups: 0

Topological Properties

• Globularity: 0.0155681
• Sterimol/B1: 2.37475
• Sterimol/B2: 2.37536
• Sterimol/B3: 2.70746
• Sterimol/B4: 3.8187
• Sterimol/L: 11.6923

Surface and Volume Properties

• Accessible surface: 305.222
• Positive charged surface: 154.3
• Negative charged surface: 150.923
• Volume: 118.625
• Hydrophobic surface: 33.6704
• Hydrophilic surface: 271.5516

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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