NCID-ZINC01656421

MMsINC code: MMs02294919

• Type: Neutral
• Formula: C₆H₈O₈
• SMILES: OC(C(O)C(O)=O)(CC(O)=O)C(O)=O
• InChI: InChI=1/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m1/s1

Potential Energy
Epot(MMFF94)=29.1437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.122 g/mol
• logS: 0.9451
• SlogP: -2.2777
• Reactive groups: 0

Topological Properties

• Globularity: 0.176134
• Sterimol/B1: 2.6334
• Sterimol/B2: 3.24605
• Sterimol/B3: 3.76897
• Sterimol/B4: 4.95664
• Sterimol/L: 10.7367

Surface and Volume Properties

• Accessible surface: 346.775
• Positive charged surface: 195.173
• Negative charged surface: 151.602
• Volume: 154
• Hydrophobic surface: 44.857
• Hydrophilic surface: 301.918

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1