ALFAAESAR-ZINC02039425

MMsINC code: MMs00022482

• Type: Neutral
• Formula: C₆H₁₀O₂
• SMILES: OC(=O)CCCC=C
• InChI: InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2,(H,7,8)

Potential Energy
Epot(MMFF94)=0.00257107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -0.98857
• SlogP: 1.4273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761099
• Sterimol/B1: 2.097
• Sterimol/B2: 2.87204
• Sterimol/B3: 3.16685
• Sterimol/B4: 3.31617
• Sterimol/L: 11.5725

Surface and Volume Properties

• Accessible surface: 315.253
• Positive charged surface: 199.786
• Negative charged surface: 115.467
• Volume: 121.625
• Hydrophobic surface: 164.062
• Hydrophilic surface: 151.191

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