ALFAAESAR-ZINC01587816

MMsINC code: MMs00021411

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])CCCC(C)C
• InChI: InChI=1/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=6.82375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -2.11684
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0946506
• Sterimol/B1: 2.44576
• Sterimol/B2: 2.82735
• Sterimol/B3: 2.97262
• Sterimol/B4: 4.54187
• Sterimol/L: 11.5813

Surface and Volume Properties

• Accessible surface: 337.562
• Positive charged surface: 221.776
• Negative charged surface: 115.786
• Volume: 142.5
• Hydrophobic surface: 202.8
• Hydrophilic surface: 134.762

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