PUBCHEM-ZINC05132168

MMsINC code: MMs03207129

• Type: Neutral
• Formula: C₇H₁₀O₂
• SMILES: OC(=O)C\C=C(\C=C)/C
• InChI: InChI=1/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-4H,1,5H2,2H3,(H,8,9)/b6-4-

Potential Energy
Epot(MMFF94)=29.7714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.155 g/mol
• logS: -1.7411
• SlogP: 1.5934
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825695
• Sterimol/B1: 2.40069
• Sterimol/B2: 2.82402
• Sterimol/B3: 3.23905
• Sterimol/B4: 5.42686
• Sterimol/L: 10.3341

Surface and Volume Properties

• Accessible surface: 324.641
• Positive charged surface: 191.378
• Negative charged surface: 133.263
• Volume: 133.625
• Hydrophobic surface: 178.551
• Hydrophilic surface: 146.09

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