NCID-ZINC01648273

MMsINC code: MMs02288482

• Type: Neutral
• Formula: C₆H₁₀O₆
• SMILES: O(CC(O)=O)CCOCC(O)=O
• InChI: InChI=1/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=36.7556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.14 g/mol
• logS: 0.1325
• SlogP: -0.8112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0539774
• Sterimol/B1: 2.39661
• Sterimol/B2: 2.57525
• Sterimol/B3: 3.15953
• Sterimol/B4: 4.92612
• Sterimol/L: 12.9396

Surface and Volume Properties

• Accessible surface: 390.478
• Positive charged surface: 273.705
• Negative charged surface: 116.773
• Volume: 152.25
• Hydrophobic surface: 167.018
• Hydrophilic surface: 223.46

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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