ALFAAESAR-ZINC00388632

MMsINC code: MMs00020842

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])C(CCC)(C)C
• InChI: InChI=1/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=20.3455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -1.48994
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.282493
• Sterimol/B1: 3.23836
• Sterimol/B2: 3.65075
• Sterimol/B3: 3.65119
• Sterimol/B4: 4.15612
• Sterimol/L: 10.2229

Surface and Volume Properties

• Accessible surface: 319.608
• Positive charged surface: 206.128
• Negative charged surface: 113.48
• Volume: 142
• Hydrophobic surface: 197.621
• Hydrophilic surface: 121.987

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