NCID-ZINC01675146

MMsINC code: MMs02310533

• Type: Neutral
• Formula: C₆H₈O₅
• SMILES: O(C(=O)C(=O)CC(O)=O)CC
• InChI: InChI=1/C6H8O5/c1-2-11-6(10)4(7)3-5(8)9/h2-3H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=19.4589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.125 g/mol
• logS: -0.53503
• SlogP: -0.4067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0257188
• Sterimol/B1: 2.37488
• Sterimol/B2: 2.37523
• Sterimol/B3: 2.76946
• Sterimol/B4: 3.93294
• Sterimol/L: 13.0443

Surface and Volume Properties

• Accessible surface: 346.175
• Positive charged surface: 216.999
• Negative charged surface: 129.175
• Volume: 137.875
• Hydrophobic surface: 148.286
• Hydrophilic surface: 197.889

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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