NCID-ZINC04278207

MMsINC code: MMs02383374

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

Potential Energy
Epot(MMFF94)=20.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.30036
• SlogP: 0.492
• Reactive groups: 0

Topological Properties

• Globularity: 0.166477
• Sterimol/B1: 2.14234
• Sterimol/B2: 3.04295
• Sterimol/B3: 3.09423
• Sterimol/B4: 6.29795
• Sterimol/L: 8.80142

Surface and Volume Properties

• Accessible surface: 314.876
• Positive charged surface: 193.868
• Negative charged surface: 121.008
• Volume: 127.25
• Hydrophobic surface: 139.741
• Hydrophilic surface: 175.135

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