PUBCHEM-ZINC00253676

MMsINC code: MMs02645961

• Type: Ionized
• Formula: C₆H₅O₄-
• SMILES: o1c(ccc1OC)C(=O)[O-]
• InChI: InChI=1/C6H6O4/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=20.1995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.102 g/mol
• logS: -1.72794
• SlogP: -0.3483
• Reactive groups: 0

Topological Properties

• Globularity: 0.023718
• Sterimol/B1: 2.3861
• Sterimol/B2: 2.38704
• Sterimol/B3: 3.88765
• Sterimol/B4: 4.74254
• Sterimol/L: 10.5307

Surface and Volume Properties

• Accessible surface: 309.407
• Positive charged surface: 168.179
• Negative charged surface: 141.228
• Volume: 119.875
• Hydrophobic surface: 185.083
• Hydrophilic surface: 124.324

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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