NCID-ZINC04654603

MMsINC code: MMs02392490

• Type: Ionized
• Formula: C₆H₆O₄-2
• SMILES: O=C([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)/p-2/b4-3-

Potential Energy
Epot(MMFF94)=34.8269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.11 g/mol
• logS: -0.64284
• SlogP: -2.1774
• Reactive groups: 0

Topological Properties

• Globularity: 0.156669
• Sterimol/B1: 2.37649
• Sterimol/B2: 2.8309
• Sterimol/B3: 2.9628
• Sterimol/B4: 5.07743
• Sterimol/L: 8.2954

Surface and Volume Properties

• Accessible surface: 305.758
• Positive charged surface: 124.289
• Negative charged surface: 181.469
• Volume: 123.25
• Hydrophobic surface: 140.358
• Hydrophilic surface: 165.4

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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