PUBCHEM-ZINC05889793

MMsINC code: MMs03431124

• Type: Neutral
• Formula: C₁₃H₁₂O₆
• SMILES: O(C)c1ccccc1/C(/O)=C/C(/O)=C/C(=O)C(O)=O
• InChI: InChI=1/C13H12O6/c1-19-12-5-3-2-4-9(12)10(15)6-8(14)7-11(16)13(17)18/h2-7,14-15H,1H3,(H,17,18)/b8-7-,10-6-

Potential Energy
Epot(MMFF94)=79.4079 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.233 g/mol
• logS: -2.09581
• SlogP: 1.6897
• Reactive groups: 1

Topological Properties

• Globularity: 0.00914904
• Sterimol/B1: 2.33919
• Sterimol/B2: 2.56491
• Sterimol/B3: 2.71905
• Sterimol/B4: 7.29978
• Sterimol/L: 15.5019

Surface and Volume Properties

• Accessible surface: 476.431
• Positive charged surface: 291.073
• Negative charged surface: 185.359
• Volume: 231.125
• Hydrophobic surface: 290.559
• Hydrophilic surface: 185.872

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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