PUBCHEM-ZINC05819368

MMsINC code: MMs03398472

• Type: Ionized
• Formula: C₈H₁₁O₂-
• SMILES: O=C([O-])\C=C\C=C\CCC
• InChI: InChI=1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h4-7H,2-3H2,1H3,(H,9,10)/p-1/b5-4+,7-6+

Potential Energy
Epot(MMFF94)=-0.0261406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.174 g/mol
• logS: -2.83662
• SlogP: 0.6488
• Reactive groups: 0

Topological Properties

• Globularity: 0.0426927
• Sterimol/B1: 2.64647
• Sterimol/B2: 2.85631
• Sterimol/B3: 3.38515
• Sterimol/B4: 3.39551
• Sterimol/L: 13.4822

Surface and Volume Properties

• Accessible surface: 360.376
• Positive charged surface: 203.905
• Negative charged surface: 156.471
• Volume: 151.125
• Hydrophobic surface: 217.644
• Hydrophilic surface: 142.732

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