PUBCHEM-ZINC05157376

MMsINC code: MMs03213833

• Type: Neutral
• Formula: C₆H₈O₂
• SMILES: OC(=O)C\C=C\C=C
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-4H,1,5H2,(H,7,8)/b4-3+

Potential Energy
Epot(MMFF94)=8.09992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -1.4107
• SlogP: 1.2033
• Reactive groups: 0

Topological Properties

• Globularity: 0.0602987
• Sterimol/B1: 2.25283
• Sterimol/B2: 2.80854
• Sterimol/B3: 3.16426
• Sterimol/B4: 3.40235
• Sterimol/L: 11.4258

Surface and Volume Properties

• Accessible surface: 308.712
• Positive charged surface: 178.048
• Negative charged surface: 130.664
• Volume: 116.375
• Hydrophobic surface: 158.757
• Hydrophilic surface: 149.955

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