NCID-ZINC05339702

MMsINC code: MMs02452615

• Type: Neutral
• Formula: C₅H₆O₄
• SMILES: OC(=O)C\C=C/C(O)=O
• InChI: InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1-

Potential Energy
Epot(MMFF94)=22.8034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.099 g/mol
• logS: 0.03004
• SlogP: 0.1019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775157
• Sterimol/B1: 2.54486
• Sterimol/B2: 2.83282
• Sterimol/B3: 3.09572
• Sterimol/B4: 3.70101
• Sterimol/L: 10.1333

Surface and Volume Properties

• Accessible surface: 292.026
• Positive charged surface: 169.91
• Negative charged surface: 122.116
• Volume: 111
• Hydrophobic surface: 86.9951
• Hydrophilic surface: 205.0309

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