NCID-ZINC01672226

MMsINC code: MMs02308319

• Type: Ionized
• Formula: C₆H₂O₅-2
• 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)/p-2

Potential Energy
Epot(MMFF94)=44.73 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.077 g/mol
• logS: -1.74907
• SlogP: -1.9934
• Reactive groups: 0

Topological Properties

• Globularity: 4.51701e-09
• Sterimol/B1: 2.09722
• Sterimol/B2: 2.09724
• Sterimol/B3: 2.33829
• Sterimol/B4: 4.85519
• Sterimol/L: 10.4106

Surface and Volume Properties

• Accessible surface: 297.828
• Positive charged surface: 84.6031
• Negative charged surface: 213.225
• Volume: 116.5
• Hydrophobic surface: 97.6537
• Hydrophilic surface: 200.1743

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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