NCID-ZINC04706391

MMsINC code: MMs02395014

• Type: Neutral
• Formula: C₆H₈O₂
• SMILES: OC(=O)\C=C\C=C/C
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4+

Potential Energy
Epot(MMFF94)=6.28383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.128 g/mol
• logS: -1.54573
• SlogP: 1.2033
• Reactive groups: 0

Topological Properties

• Globularity: 0.0169961
• Sterimol/B1: 2.37407
• Sterimol/B2: 2.37581
• Sterimol/B3: 2.42866
• Sterimol/B4: 4.47646
• Sterimol/L: 10.8044

Surface and Volume Properties

• Accessible surface: 302.336
• Positive charged surface: 163.91
• Negative charged surface: 138.426
• Volume: 116.875
• Hydrophobic surface: 181.984
• Hydrophilic surface: 120.352

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