NCID-ZINC01656422

MMsINC code: MMs02294921

• 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)=27.9644 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: 0.257442
• Sterimol/B1: 2.91457
• Sterimol/B2: 3.24117
• Sterimol/B3: 4.52736
• Sterimol/B4: 4.60647
• Sterimol/L: 10.7154

Surface and Volume Properties

• Accessible surface: 346.318
• Positive charged surface: 196.776
• Negative charged surface: 149.542
• Volume: 153.375
• Hydrophobic surface: 45.6508
• Hydrophilic surface: 300.6672

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