ACROSORGANICS-ZINC00895281

MMsINC code: MMs00008158

• Type: Neutral
• Formula: C₃H₄O₂
• SMILES: OC(=O)C=C
• InChI: InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

Potential Energy
Epot(MMFF94)=0.748217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 72.063 g/mol
• logS: -0.08261
• SlogP: 0.257
• Reactive groups: 0

Topological Properties

• Globularity: 3.98615e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0971
• Sterimol/B3: 2.97872
• Sterimol/B4: 3.25501
• Sterimol/L: 8.13879

Surface and Volume Properties

• Accessible surface: 221.062
• Positive charged surface: 110.395
• Negative charged surface: 110.666
• Volume: 70.625
• Hydrophobic surface: 78.3461
• Hydrophilic surface: 142.7159

Pharmacophoric Properties

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