ALFAAESAR-ZINC02571464

MMsINC code: MMs00023935

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])C(CCCC)(C)C
• InChI: InChI=1/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=19.449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.206 g/mol
• logS: -2.00516
• SlogP: 0.9527
• Reactive groups: 0

Topological Properties

• Globularity: 0.209724
• Sterimol/B1: 2.92727
• Sterimol/B2: 3.65169
• Sterimol/B3: 3.6521
• Sterimol/B4: 3.75708
• Sterimol/L: 10.7096

Surface and Volume Properties

• Accessible surface: 354.586
• Positive charged surface: 233.777
• Negative charged surface: 120.809
• Volume: 159.875
• Hydrophobic surface: 230.102
• Hydrophilic surface: 124.484

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