ALFAAESAR-ZINC01765586

MMsINC code: MMs00022171

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])\C=C/CCCC
• InChI: InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/b6-5-

Potential Energy
Epot(MMFF94)=6.53805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -2.21912
• SlogP: 0.4827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0938944
• Sterimol/B1: 2.63794
• Sterimol/B2: 3.51453
• Sterimol/B3: 3.51811
• Sterimol/B4: 3.67525
• Sterimol/L: 11.6104

Surface and Volume Properties

• Accessible surface: 339.221
• Positive charged surface: 210.985
• Negative charged surface: 128.235
• Volume: 137.625
• Hydrophobic surface: 199.913
• Hydrophilic surface: 139.308

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