PUBCHEM-ZINC05178376

MMsINC code: MMs03220812

• Type: Neutral
• Formula: C₆H₆O₄
• SMILES: OC(=O)\C=C/C=C\C(O)=O
• InChI: InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+

Potential Energy
Epot(MMFF94)=18.5247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.11 g/mol
• logS: -0.59386
• SlogP: 0.268
• Reactive groups: 0

Topological Properties

• Globularity: 0.00241961
• Sterimol/B1: 2.097
• Sterimol/B2: 2.22832
• Sterimol/B3: 3.55568
• Sterimol/B4: 3.5963
• Sterimol/L: 11.3881

Surface and Volume Properties

• Accessible surface: 317.495
• Positive charged surface: 162.045
• Negative charged surface: 155.45
• Volume: 124.375
• Hydrophobic surface: 121.464
• Hydrophilic surface: 196.031

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