PUBCHEM-ZINC02047154

MMsINC code: MMs02865285

• Type: Ionized
• Formula: C₅H₂O₆-2
• SMILES: O=C(CC(=O)C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)/p-2

Potential Energy
Epot(MMFF94)=61.2643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.065 g/mol
• logS: -0.64774
• SlogP: -3.9855
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796938
• Sterimol/B1: 2.63246
• Sterimol/B2: 2.80835
• Sterimol/B3: 2.80898
• Sterimol/B4: 3.57818
• Sterimol/L: 10.7359

Surface and Volume Properties

• Accessible surface: 298.677
• Positive charged surface: 93.9359
• Negative charged surface: 204.741
• Volume: 112.75
• Hydrophobic surface: 31.1815
• Hydrophilic surface: 267.4955

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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