PUBCHEM-ZINC01841160

MMsINC code: MMs02821632

• Type: Ionized
• Formula: C₉H₁₅O₃-
• SMILES: O=C([O-])CCCCCCCC=O
• InChI: InChI=1/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=4.51556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.216 g/mol
• logS: -1.59242
• SlogP: 0.6659
• Reactive groups: 1

Topological Properties

• Globularity: 0.0394224
• Sterimol/B1: 2.49592
• Sterimol/B2: 2.54156
• Sterimol/B3: 3.03773
• Sterimol/B4: 3.0864
• Sterimol/L: 15.6191

Surface and Volume Properties

• Accessible surface: 411.871
• Positive charged surface: 275.031
• Negative charged surface: 136.84
• Volume: 176.25
• Hydrophobic surface: 249.338
• Hydrophilic surface: 162.533

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