PUBCHEM-ZINC03132661

MMsINC code: MMs02999195

• Type: Ionized
• Formula: C₆H₇O₂-
• SMILES: O=C([O-])CCC#CC
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h4-5H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=-0.174477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.12 g/mol
• logS: -0.85972
• SlogP: -0.460192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0468253
• Sterimol/B1: 2.36774
• Sterimol/B2: 2.37971
• Sterimol/B3: 2.88182
• Sterimol/B4: 3.03601
• Sterimol/L: 11.0154

Surface and Volume Properties

• Accessible surface: 307.636
• Positive charged surface: 163.483
• Negative charged surface: 144.153
• Volume: 114.75
• Hydrophobic surface: 166.283
• Hydrophilic surface: 141.353

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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