ACROSORGANICS-ZINC04658554

MMsINC code: MMs00018422

• Type: Neutral
• Formula: C₂H₂O₃
• SMILES: OC(=O)C=O
• InChI: InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)

Potential Energy
Epot(MMFF94)=15.9116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 74.035 g/mol
• logS: 0.38107
• SlogP: -0.7301
• Reactive groups: 1

Topological Properties

• Globularity: 7.01431e-07
• Sterimol/B1: 1.992
• Sterimol/B2: 1.99386
• Sterimol/B3: 2.53957
• Sterimol/B4: 3.37869
• Sterimol/L: 7.2635

Surface and Volume Properties

• Accessible surface: 199.313
• Positive charged surface: 106.287
• Negative charged surface: 93.0263
• Volume: 57.625
• Hydrophobic surface: 21.4423
• Hydrophilic surface: 177.8707

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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