AURORAFEINCHEMIE-ZINC02566292

MMsINC code: MMs00454878

• Type: Ionized
• Formula: C₆H₃O₄-
• SMILES: o1c(ccc1C=O)C(=O)[O-]
• InChI: InChI=1/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=26.5378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.086 g/mol
• logS: -1.52533
• SlogP: -0.5444
• Reactive groups: 1

Topological Properties

• Globularity: 2.31639e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09764
• Sterimol/B3: 2.3741
• Sterimol/B4: 4.99768
• Sterimol/L: 9.93237

Surface and Volume Properties

• Accessible surface: 291.133
• Positive charged surface: 121.73
• Negative charged surface: 169.403
• Volume: 112.875
• Hydrophobic surface: 118.278
• Hydrophilic surface: 172.855

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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