NCID-ZINC05540874

MMsINC code: MMs02471771

• 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)=4.87158 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: 0.092378
• Sterimol/B1: 1.97952
• Sterimol/B2: 2.6306
• Sterimol/B3: 3.30899
• Sterimol/B4: 4.58068
• Sterimol/L: 10.5295

Surface and Volume Properties

• Accessible surface: 308.164
• Positive charged surface: 196.879
• Negative charged surface: 111.285
• Volume: 121.125
• Hydrophobic surface: 177.002
• Hydrophilic surface: 131.162

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