NCID-ZINC04654603

MMsINC code: MMs02392489

• Type: Neutral
• Formula: C₆H₈O₄
• SMILES: OC(=O)\C(=C(\C(O)=O)/C)\C
• InChI: InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-

Potential Energy
Epot(MMFF94)=9.24374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.12194
• SlogP: 0.492
• Reactive groups: 0

Topological Properties

• Globularity: 0.111896
• Sterimol/B1: 2.28839
• Sterimol/B2: 2.55551
• Sterimol/B3: 3.12923
• Sterimol/B4: 5.33766
• Sterimol/L: 8.2802

Surface and Volume Properties

• Accessible surface: 311.864
• Positive charged surface: 180.218
• Negative charged surface: 131.646
• Volume: 128.5
• Hydrophobic surface: 142.048
• Hydrophilic surface: 169.816

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