ACROSORGANICS-ZINC01634093

MMsINC code: MMs00010004

• 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)=6.48694 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: 0.103958
• Sterimol/B1: 2.40845
• Sterimol/B2: 2.52548
• Sterimol/B3: 3.34767
• Sterimol/B4: 3.8526
• Sterimol/L: 10.9639

Surface and Volume Properties

• Accessible surface: 313.799
• Positive charged surface: 213.722
• Negative charged surface: 100.077
• Volume: 121.875
• Hydrophobic surface: 171.933
• Hydrophilic surface: 141.866

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