ACROSORGANICS-ZINC00895391

MMsINC code: MMs00008168

• Type: Neutral
• Formula: C₃H₂O₂
• SMILES: OC(=O)C#C
• InChI: InChI=1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)

Potential Energy
Epot(MMFF94)=-4.80282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 70.047 g/mol
• logS: -0.50503
• SlogP: -0.295792
• Reactive groups: 0

Topological Properties

• Globularity: 2.20241e-07
• Sterimol/B1: 2.077
• Sterimol/B2: 2.07733
• Sterimol/B3: 2.46267
• Sterimol/B4: 3.25008
• Sterimol/L: 8.19323

Surface and Volume Properties

• Accessible surface: 219.974
• Positive charged surface: 72.5134
• Negative charged surface: 147.461
• Volume: 65.375
• Hydrophobic surface: 110.617
• Hydrophilic surface: 109.357

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