PUBCHEM-ZINC02010892

MMsINC code: MMs02849045

• Type: Neutral
• Formula: C₉H₁₆O₂
• SMILES: OC(=O)CCCCCCC=C
• InChI: InChI=1/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)

Potential Energy
Epot(MMFF94)=0.331958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.225 g/mol
• logS: -2.53423
• SlogP: 2.5976
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416809
• Sterimol/B1: 2.10606
• Sterimol/B2: 2.88177
• Sterimol/B3: 3.13116
• Sterimol/B4: 3.39594
• Sterimol/L: 15.3495

Surface and Volume Properties

• Accessible surface: 407.182
• Positive charged surface: 282.616
• Negative charged surface: 124.566
• Volume: 174.5
• Hydrophobic surface: 256.089
• Hydrophilic surface: 151.093

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