PUBCHEM-ZINC01529730

MMsINC code: MMs02813025

• Type: Neutral
• Formula: C₅H₆O₅
• SMILES: O(C(=O)CC(=O)C(O)=O)C
• InChI: InChI=1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=24.0147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.098 g/mol
• logS: -0.20782
• SlogP: -0.7968
• Reactive groups: 1

Topological Properties

• Globularity: 0.0266543
• Sterimol/B1: 2.37482
• Sterimol/B2: 2.37546
• Sterimol/B3: 3.0881
• Sterimol/B4: 3.20973
• Sterimol/L: 11.7741

Surface and Volume Properties

• Accessible surface: 314.491
• Positive charged surface: 204.533
• Negative charged surface: 109.958
• Volume: 120.875
• Hydrophobic surface: 135.051
• Hydrophilic surface: 179.44

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