PUBCHEM-ZINC05158089

MMsINC code: MMs03214412

• Type: Neutral
• Formula: C₅H₆O₂
• SMILES: OC(=O)CC#CC
• InChI: InChI=1/C5H6O2/c1-2-3-4-5(6)7/h4H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=5.69161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.101 g/mol
• logS: -0.71735
• SlogP: 0.484408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0407733
• Sterimol/B1: 2.37482
• Sterimol/B2: 2.37529
• Sterimol/B3: 2.98092
• Sterimol/B4: 3.17245
• Sterimol/L: 10.0958

Surface and Volume Properties

• Accessible surface: 283.609
• Positive charged surface: 163.881
• Negative charged surface: 119.729
• Volume: 102
• Hydrophobic surface: 141.767
• Hydrophilic surface: 141.842

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