PUBCHEM-ZINC05112343

MMsINC code: MMs03200816

• Type: Neutral
• Formula: C₁₂H₂₀O₂
• SMILES: OC(=O)CCCCCCCCCC#C
• InChI: InChI=1/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1H,3-11H2,(H,13,14)

Potential Energy
Epot(MMFF94)=-1.7533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.29 g/mol
• logS: -3.87541
• SlogP: 3.21511
• Reactive groups: 0

Topological Properties

• Globularity: 0.0225351
• Sterimol/B1: 2.3749
• Sterimol/B2: 2.37589
• Sterimol/B3: 2.48901
• Sterimol/B4: 3.60962
• Sterimol/L: 19.0293

Surface and Volume Properties

• Accessible surface: 491.429
• Positive charged surface: 332.254
• Negative charged surface: 159.175
• Volume: 221.375
• Hydrophobic surface: 375.823
• Hydrophilic surface: 115.606

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