PUBCHEM-ZINC01845538

MMsINC code: MMs02823801

• Type: Ionized
• Formula: C₈H₁₃O₃-
• SMILES: O=C([O-])CCCCCCC=O
• InChI: InChI=1/C8H14O3/c9-7-5-3-1-2-4-6-8(10)11/h7H,1-6H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=4.76688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.189 g/mol
• logS: -1.0772
• SlogP: 0.2758
• Reactive groups: 1

Topological Properties

• Globularity: 0.0482059
• Sterimol/B1: 2.44229
• Sterimol/B2: 2.5964
• Sterimol/B3: 2.88451
• Sterimol/B4: 3.14945
• Sterimol/L: 14.3565

Surface and Volume Properties

• Accessible surface: 379.245
• Positive charged surface: 247.104
• Negative charged surface: 132.141
• Volume: 160.5
• Hydrophobic surface: 218.482
• Hydrophilic surface: 160.763

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