PUBCHEM-ZINC05819560

MMsINC code: MMs03398660

• Type: Neutral
• Formula: C₈H₁₄O₂
• SMILES: OC(=O)CCC(CCC)=C
• InChI: InChI=1/C8H14O2/c1-3-4-7(2)5-6-8(9)10/h2-6H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=1.40858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.198 g/mol
• logS: -1.83419
• SlogP: 2.2075
• Reactive groups: 0

Topological Properties

• Globularity: 0.104325
• Sterimol/B1: 2.38068
• Sterimol/B2: 2.75792
• Sterimol/B3: 3.13519
• Sterimol/B4: 5.49222
• Sterimol/L: 11.8969

Surface and Volume Properties

• Accessible surface: 360.896
• Positive charged surface: 237.132
• Negative charged surface: 123.764
• Volume: 156.875
• Hydrophobic surface: 208.212
• Hydrophilic surface: 152.684

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