NCID-ZINC04536682

MMsINC code: MMs02390432

• Type: Neutral
• Formula: C₆H₈O₄
• SMILES: OC(=O)/C(=C\C(O)=O)/CC
• InChI: InChI=1/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/b4-3+

Potential Energy
Epot(MMFF94)=8.55601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.62021
• SlogP: 0.492
• Reactive groups: 0

Topological Properties

• Globularity: 0.103548
• Sterimol/B1: 2.14777
• Sterimol/B2: 2.51456
• Sterimol/B3: 3.339
• Sterimol/B4: 5.93234
• Sterimol/L: 10.2963

Surface and Volume Properties

• Accessible surface: 311.768
• Positive charged surface: 183.838
• Negative charged surface: 127.93
• Volume: 127.5
• Hydrophobic surface: 113.724
• Hydrophilic surface: 198.044

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