ACROSORGANICS-ZINC01532521

MMsINC code: MMs00009021

• Type: Ionized
• Formula: C₄H₂O₅-2
• SMILES: O=C(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2

Potential Energy
Epot(MMFF94)=37.835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.055 g/mol
• logS: -0.31639
• SlogP: -3.5546
• Reactive groups: 0

Topological Properties

• Globularity: 0.131902
• Sterimol/B1: 2.57835
• Sterimol/B2: 2.6074
• Sterimol/B3: 3.23253
• Sterimol/B4: 3.93786
• Sterimol/L: 9.16852

Surface and Volume Properties

• Accessible surface: 264.386
• Positive charged surface: 85.0848
• Negative charged surface: 179.301
• Volume: 95.75
• Hydrophobic surface: 32.9413
• Hydrophilic surface: 231.4447

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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