IBS-ZINC05828461

MMsINC code: MMs01957210

• 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)=24.44 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: 0.0203171
• Sterimol/B1: 2.27312
• Sterimol/B2: 2.45553
• Sterimol/B3: 2.4624
• Sterimol/B4: 4.34931
• Sterimol/L: 10.6118

Surface and Volume Properties

• Accessible surface: 301.545
• Positive charged surface: 172.128
• Negative charged surface: 129.417
• Volume: 115.625
• Hydrophobic surface: 194.044
• Hydrophilic surface: 107.501

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