NCID-ZINC01672589

MMsINC code: MMs02308619

• Type: Ionized
• Formula: C₈O₉-4
• SMILES: o1c(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1C(=O)[O-]
• InChI: InChI=1/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)/p-4

Potential Energy
Epot(MMFF94)=129.04 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 240.079 g/mol
• logS: -2.20877
• SlogP: -5.2664
• Reactive groups: 0

Topological Properties

• Globularity: 0.084922
• Sterimol/B1: 2.82749
• Sterimol/B2: 2.84007
• Sterimol/B3: 3.80002
• Sterimol/B4: 4.68363
• Sterimol/L: 10.223

Surface and Volume Properties

• Accessible surface: 363.375
• Positive charged surface: 53.4178
• Negative charged surface: 309.957
• Volume: 159
• Hydrophobic surface: 16.1064
• Hydrophilic surface: 347.2686

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 8
• 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: 0