NCID-ZINC01529380

MMsINC code: MMs02218746

• Type: Neutral
• Formula: C₁₀H₁₈O₃
• SMILES: OC(=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)

Potential Energy
Epot(MMFF94)=-1.28538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.251 g/mol
• logS: -1.84719
• SlogP: 2.3907
• Reactive groups: 1

Topological Properties

• Globularity: 0.0299067
• Sterimol/B1: 2.30502
• Sterimol/B2: 2.48876
• Sterimol/B3: 2.5665
• Sterimol/B4: 3.65052
• Sterimol/L: 17.0941

Surface and Volume Properties

• Accessible surface: 441.191
• Positive charged surface: 320.257
• Negative charged surface: 120.935
• Volume: 198
• Hydrophobic surface: 279.405
• Hydrophilic surface: 161.786

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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