NCID-ZINC01529229

MMsINC code: MMs02218730

• Type: Neutral
• Formula: C₁₀H₂₀O₂
• SMILES: OC(=O)CCCCCCCCC
• InChI: InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

Potential Energy
Epot(MMFF94)=-6.30589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.268 g/mol
• logS: -3.40205
• SlogP: 3.2117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0285336
• Sterimol/B1: 1.48578
• Sterimol/B2: 1.78763
• Sterimol/B3: 3.26544
• Sterimol/B4: 4.11108
• Sterimol/L: 16.8871

Surface and Volume Properties

• Accessible surface: 438.567
• Positive charged surface: 332.413
• Negative charged surface: 106.153
• Volume: 198.5
• Hydrophobic surface: 318.28
• Hydrophilic surface: 120.287

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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