NCID-ZINC01672226

MMsINC code: MMs02308318

• Type: Neutral
• Formula: C₆H₄O₅
• SMILES: o1c(ccc1C(O)=O)C(O)=O
• InChI: InChI=1/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=16.0183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.093 g/mol
• logS: -1.22817
• SlogP: 0.676
• Reactive groups: 0

Topological Properties

• Globularity: 1.18501e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09851
• Sterimol/B3: 2.35296
• Sterimol/B4: 4.8854
• Sterimol/L: 10.3037

Surface and Volume Properties

• Accessible surface: 315.995
• Positive charged surface: 162.543
• Negative charged surface: 153.452
• Volume: 122.25
• Hydrophobic surface: 97.7933
• Hydrophilic surface: 218.2017

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