NCID-ZINC05341473

MMsINC code: MMs02453767

• Type: Neutral
• Formula: C₆H₈O₄
• SMILES: OC(=O)C\C=C(/C(O)=O)\C
• InChI: InChI=1/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+

Potential Energy
Epot(MMFF94)=12.0277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: 0.01309
• SlogP: 0.492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0803804
• Sterimol/B1: 2.02919
• Sterimol/B2: 2.43232
• Sterimol/B3: 3.21832
• Sterimol/B4: 5.24598
• Sterimol/L: 11.0875

Surface and Volume Properties

• Accessible surface: 319.397
• Positive charged surface: 190.806
• Negative charged surface: 128.59
• Volume: 127.75
• Hydrophobic surface: 115.519
• Hydrophilic surface: 203.878

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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