PUBCHEM-ZINC05819299

MMsINC code: MMs03398412

• Type: Ionized
• Formula: C₈H₁₁O₂-
• SMILES: O=C([O-])/C(=C/C=C)/CCC
• InChI: InChI=1/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/p-1/b7-5-

Potential Energy
Epot(MMFF94)=8.8205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.174 g/mol
• logS: -2.52317
• SlogP: 0.6488
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788816
• Sterimol/B1: 2.69977
• Sterimol/B2: 2.82647
• Sterimol/B3: 3.16531
• Sterimol/B4: 5.00818
• Sterimol/L: 11.8033

Surface and Volume Properties

• Accessible surface: 353.182
• Positive charged surface: 188.817
• Negative charged surface: 164.365
• Volume: 151.5
• Hydrophobic surface: 216.31
• Hydrophilic surface: 136.872

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