PUBCHEM-ZINC05112744

MMsINC code: MMs03201158

• Type: Neutral
• Formula: C₆H₆O₉
• SMILES: O(C(C(O)=O)C(O)=O)C(C(O)=O)C(O)=O
• InChI: InChI=1/C6H6O9/c7-3(8)1(4(9)10)15-2(5(11)12)6(13)14/h1-2H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)

Potential Energy
Epot(MMFF94)=38.0441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 222.105 g/mol
• logS: 0.28346
• SlogP: -1.9214
• Reactive groups: 0

Topological Properties

• Globularity: 0.137266
• Sterimol/B1: 2.84103
• Sterimol/B2: 3.63437
• Sterimol/B3: 3.89711
• Sterimol/B4: 4.08931
• Sterimol/L: 10.654

Surface and Volume Properties

• Accessible surface: 374.232
• Positive charged surface: 195.669
• Negative charged surface: 178.563
• Volume: 156.375
• Hydrophobic surface: 21.9894
• Hydrophilic surface: 352.2426

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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