PUBCHEM-ZINC02047154

MMsINC code: MMs02865283

• Type: Tautomer
• Formula: C₅H₄O₆
• SMILES: OC(=O)C(=O)\C=C(\O)/C(O)=O
• InChI: InChI=1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1,6H,(H,8,9)(H,10,11)/b2-1+

Potential Energy
Epot(MMFF94)=41.0013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.081 g/mol
• logS: -0.09347
• SlogP: -0.8334
• Reactive groups: 1

Topological Properties

• Globularity: 0.042438
• Sterimol/B1: 2.5111
• Sterimol/B2: 2.62219
• Sterimol/B3: 3.20391
• Sterimol/B4: 4.5526
• Sterimol/L: 9.90489

Surface and Volume Properties

• Accessible surface: 310.863
• Positive charged surface: 153.03
• Negative charged surface: 157.833
• Volume: 118.5
• Hydrophobic surface: 41.0805
• Hydrophilic surface: 269.7825

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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