ACROSORGANICS-ZINC00895087

MMsINC code: MMs00008129

• Type: Ionized
• Formula: C₃H₅O₂-
• SMILES: O=C([O-])CC
• InChI: InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

Potential Energy
Epot(MMFF94)=1.87398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 73.071 g/mol
• logS: -0.05596
• SlogP: -0.8537
• Reactive groups: 0

Topological Properties

• Globularity: 0.170812
• Sterimol/B1: 2.37111
• Sterimol/B2: 2.37115
• Sterimol/B3: 2.84659
• Sterimol/B4: 3.25021
• Sterimol/L: 7.7847

Surface and Volume Properties

• Accessible surface: 222.881
• Positive charged surface: 124.769
• Negative charged surface: 98.112
• Volume: 70.5
• Hydrophobic surface: 100.777
• Hydrophilic surface: 122.104

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