ALFAAESAR-ZINC01664508

MMsINC code: MMs00021645

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O=C(CCCCC(=O)[O-])C
• InChI: InChI=1/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=6.29535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.35292
• SlogP: -0.1143
• Reactive groups: 1

Topological Properties

• Globularity: 0.0488988
• Sterimol/B1: 2.38017
• Sterimol/B2: 2.38254
• Sterimol/B3: 3.22793
• Sterimol/B4: 3.72541
• Sterimol/L: 12.8413

Surface and Volume Properties

• Accessible surface: 348.537
• Positive charged surface: 209.042
• Negative charged surface: 139.495
• Volume: 144.5
• Hydrophobic surface: 210.945
• Hydrophilic surface: 137.592

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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