PUBCHEM-ZINC05178810

MMsINC code: MMs03221034

• Type: Neutral
• Formula: C₆H₈O₅
• SMILES: O(CCO)C(=O)\C=C\C(O)=O
• InChI: InChI=1/C6H8O5/c7-3-4-11-6(10)2-1-5(8)9/h1-2,7H,3-4H2,(H,8,9)/b2-1+

Potential Energy
Epot(MMFF94)=9.01379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.125 g/mol
• logS: -0.29783
• SlogP: -0.8373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0237725
• Sterimol/B1: 2.43285
• Sterimol/B2: 2.84835
• Sterimol/B3: 3.14975
• Sterimol/B4: 3.63502
• Sterimol/L: 12.9764

Surface and Volume Properties

• Accessible surface: 358.255
• Positive charged surface: 224.758
• Negative charged surface: 133.497
• Volume: 138.5
• Hydrophobic surface: 157.256
• Hydrophilic surface: 200.999

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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