NCID-ZINC01600109

MMsINC code: MMs02253306

• Type: Neutral
• Formula: C₈H₁₂O₂
• SMILES: OC(=O)\C=C/CCC(C)=C
• InChI: InChI=1/C8H12O2/c1-7(2)5-3-4-6-8(9)10/h4,6H,1,3,5H2,2H3,(H,9,10)/b6-4-

Potential Energy
Epot(MMFF94)=30.8901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.182 g/mol
• logS: -1.93647
• SlogP: 1.9835
• Reactive groups: 0

Topological Properties

• Globularity: 0.116
• Sterimol/B1: 2.42003
• Sterimol/B2: 3.58905
• Sterimol/B3: 3.79604
• Sterimol/B4: 3.9202
• Sterimol/L: 11.1835

Surface and Volume Properties

• Accessible surface: 355.695
• Positive charged surface: 213.791
• Negative charged surface: 141.904
• Volume: 152.25
• Hydrophobic surface: 213.889
• Hydrophilic surface: 141.806

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