ALFAAESAR-ZINC05132839

MMsINC code: MMs00025221

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])CC\C=C\C
• InChI: InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/p-1/b3-2+

Potential Energy
Epot(MMFF94)=2.40151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -1.0642
• SlogP: 0.0926
• Reactive groups: 0

Topological Properties

• Globularity: 0.0836842
• Sterimol/B1: 2.48647
• Sterimol/B2: 2.70107
• Sterimol/B3: 3.02521
• Sterimol/B4: 3.18709
• Sterimol/L: 11.071

Surface and Volume Properties

• Accessible surface: 311.026
• Positive charged surface: 183.823
• Negative charged surface: 127.203
• Volume: 120
• Hydrophobic surface: 188.733
• Hydrophilic surface: 122.293

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