PUBCHEM-ZINC02563269

MMsINC code: MMs02901591

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O=C([O-])CCCCCC=O
• InChI: InChI=1/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=3.07652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.56198
• SlogP: -0.1143
• Reactive groups: 1

Topological Properties

• Globularity: 0.0584751
• Sterimol/B1: 2.28286
• Sterimol/B2: 2.48785
• Sterimol/B3: 2.52791
• Sterimol/B4: 3.88316
• Sterimol/L: 13.1344

Surface and Volume Properties

• Accessible surface: 348.428
• Positive charged surface: 217.644
• Negative charged surface: 130.784
• Volume: 142.875
• Hydrophobic surface: 186.877
• Hydrophilic surface: 161.551

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