NCID-ZINC01529380

MMsINC code: MMs02218747

• Type: Ionized
• Formula: C₁₀H₁₇O₃-
• SMILES: O=C([O-])CCCCCCCCC=O
• InChI: InChI=1/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=4.46012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.243 g/mol
• logS: -2.10764
• SlogP: 1.056
• Reactive groups: 1

Topological Properties

• Globularity: 0.0327842
• Sterimol/B1: 2.27393
• Sterimol/B2: 2.48492
• Sterimol/B3: 2.5552
• Sterimol/B4: 3.73462
• Sterimol/L: 16.8706

Surface and Volume Properties

• Accessible surface: 440.943
• Positive charged surface: 301.659
• Negative charged surface: 139.284
• Volume: 195.5
• Hydrophobic surface: 279.936
• Hydrophilic surface: 161.007

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