ACROSORGANICS-ZINC00895391

MMsINC code: MMs00008169

• Type: Ionized
• Formula: C₃HO₂-
• SMILES: O=C([O-])C#C
• InChI: InChI=1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=5.58753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 69.039 g/mol
• logS: -0.76548
• SlogP: -1.63049
• Reactive groups: 0

Topological Properties

• Globularity: 1.63929e-08
• Sterimol/B1: 2.077
• Sterimol/B2: 2.07724
• Sterimol/B3: 2.94436
• Sterimol/B4: 2.94469
• Sterimol/L: 7.57439

Surface and Volume Properties

• Accessible surface: 214.824
• Positive charged surface: 47.6
• Negative charged surface: 167.224
• Volume: 63.875
• Hydrophobic surface: 84.1048
• Hydrophilic surface: 130.7192

Pharmacophoric Properties

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