ACROSORGANICS-ZINC01850698

MMsINC code: MMs00012129

• Type: Neutral
• Formula: C₆H₁₀O₂
• SMILES: OC(=O)\C=C\CCC
• InChI: InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+

Potential Energy
Epot(MMFF94)=-0.813508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.144 g/mol
• logS: -1.44345
• SlogP: 1.4273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0622261
• Sterimol/B1: 2.6807
• Sterimol/B2: 2.82003
• Sterimol/B3: 3.25958
• Sterimol/B4: 3.2825
• Sterimol/L: 11.5263

Surface and Volume Properties

• Accessible surface: 314.151
• Positive charged surface: 204.39
• Negative charged surface: 109.761
• Volume: 121.625
• Hydrophobic surface: 178.059
• Hydrophilic surface: 136.092

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