PUBCHEM-ZINC01529453

MMsINC code: MMs02812894

• Type: Tautomer
• Formula: C₆H₆O₅
• SMILES: OC(=O)C(=O)C\C=C\C(O)=O
• InChI: InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-

Potential Energy
Epot(MMFF94)=39.9678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.109 g/mol
• logS: -0.30131
• SlogP: -0.329
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516139
• Sterimol/B1: 2.51559
• Sterimol/B2: 2.73476
• Sterimol/B3: 2.7573
• Sterimol/B4: 4.44098
• Sterimol/L: 11.373

Surface and Volume Properties

• Accessible surface: 323.061
• Positive charged surface: 172.913
• Negative charged surface: 150.148
• Volume: 129.625
• Hydrophobic surface: 79.4671
• Hydrophilic surface: 243.5939

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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