APOLLO-ZINC01529517

MMsINC code: MMs00049428

• Type: Neutral
• Formula: C₁₀H₂₀O₃
• SMILES: OC(=O)CCCCCCCCCO
• InChI: InChI=1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)

Potential Energy
Epot(MMFF94)=-2.2119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.267 g/mol
• logS: -1.93195
• SlogP: 2.1841
• Reactive groups: 0

Topological Properties

• Globularity: 0.0254401
• Sterimol/B1: 2.2431
• Sterimol/B2: 2.37495
• Sterimol/B3: 2.37579
• Sterimol/B4: 3.66066
• Sterimol/L: 17.8244

Surface and Volume Properties

• Accessible surface: 455.222
• Positive charged surface: 351.984
• Negative charged surface: 103.237
• Volume: 205.875
• Hydrophobic surface: 301.942
• Hydrophilic surface: 153.28

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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