ALFAAESAR-ZINC01565357

MMsINC code: MMs00021309

• Type: Ionized
• Formula: C₆H₇O₂-
• SMILES: O=C([O-])C#CCCC
• InChI: InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=4.35862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.12 g/mol
• logS: -2.12632
• SlogP: -0.460192
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492518
• Sterimol/B1: 2.37009
• Sterimol/B2: 2.37443
• Sterimol/B3: 3.00687
• Sterimol/B4: 3.10581
• Sterimol/L: 11.0703

Surface and Volume Properties

• Accessible surface: 311.101
• Positive charged surface: 164.377
• Negative charged surface: 146.725
• Volume: 117.125
• Hydrophobic surface: 144.077
• Hydrophilic surface: 167.024

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