ALFAAESAR-ZINC05132839

MMsINC code: MMs00025220

• Type: Neutral
• Formula: C₆H₁₀O₂
• SMILES: OC(=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)/b3-2+

Potential Energy
Epot(MMFF94)=-0.141748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -0.80375
• SlogP: 1.4273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651414
• Sterimol/B1: 2.37689
• Sterimol/B2: 2.70508
• Sterimol/B3: 3.13251
• Sterimol/B4: 3.1676
• Sterimol/L: 11.5186

Surface and Volume Properties

• Accessible surface: 313.764
• Positive charged surface: 206.371
• Negative charged surface: 107.393
• Volume: 121.5
• Hydrophobic surface: 189.826
• Hydrophilic surface: 123.938

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