ACROSORGANICS-ZINC04538481

MMsINC code: MMs00018391

• Type: Neutral
• Formula: C₆H₁₀O₂
• SMILES: OC(=O)C\C=C/CC
• InChI: InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-

Potential Energy
Epot(MMFF94)=22.9937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -1.1236
• SlogP: 1.4273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0894414
• Sterimol/B1: 2.45988
• Sterimol/B2: 2.92137
• Sterimol/B3: 3.18421
• Sterimol/B4: 3.90571
• Sterimol/L: 10.5484

Surface and Volume Properties

• Accessible surface: 311.194
• Positive charged surface: 208.593
• Negative charged surface: 102.601
• Volume: 120.875
• Hydrophobic surface: 162.947
• Hydrophilic surface: 148.247

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