IBS-ZINC00077609

MMsINC code: MMs01729492

• Type: Ionized
• Formula: C₆H₃O₆-3
• SMILES: O=C([O-])C1C(C(=O)[O-])C1C(=O)[O-]
• InChI: InChI=1/C6H6O6/c7-4(8)1-2(5(9)10)3(1)6(11)12/h1-3H,(H,7,8)(H,9,10)(H,11,12)/p-3/t1-,2-,3-

Potential Energy
Epot(MMFF94)=56.0768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.084 g/mol
• logS: 0.22231
• SlogP: -4.9017
• Reactive groups: 0

Topological Properties

• Globularity: 0.285564
• Sterimol/B1: 2.3753
• Sterimol/B2: 3.1994
• Sterimol/B3: 3.72361
• Sterimol/B4: 4.6379
• Sterimol/L: 8.74706

Surface and Volume Properties

• Accessible surface: 308.887
• Positive charged surface: 90.173
• Negative charged surface: 218.714
• Volume: 124.875
• Hydrophobic surface: 43.7295
• Hydrophilic surface: 265.1575

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• 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