PUBCHEM-ZINC01849849

MMsINC code: MMs02825368

• Type: Neutral
• Formula: C₈H₁₄O₂
• SMILES: OC(=O)/C(=C\CCC)/CC
• InChI: InChI=1/C8H14O2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3,(H,9,10)/b7-6-

Potential Energy
Epot(MMFF94)=8.05771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.198 g/mol
• logS: -1.97562
• SlogP: 2.2075
• Reactive groups: 0

Topological Properties

• Globularity: 0.133502
• Sterimol/B1: 2.88406
• Sterimol/B2: 3.12082
• Sterimol/B3: 3.39962
• Sterimol/B4: 5.12556
• Sterimol/L: 10.9776

Surface and Volume Properties

• Accessible surface: 359.527
• Positive charged surface: 244.095
• Negative charged surface: 115.433
• Volume: 157.5
• Hydrophobic surface: 224.724
• Hydrophilic surface: 134.803

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