PUBCHEM-ZINC05601330

MMsINC code: MMs03320722

• 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)=10.1363 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: 0.0600308
• Sterimol/B1: 2.22056
• Sterimol/B2: 2.45021
• Sterimol/B3: 3.14565
• Sterimol/B4: 4.57172
• Sterimol/L: 12.6912

Surface and Volume Properties

• Accessible surface: 363.205
• Positive charged surface: 212.19
• Negative charged surface: 151.015
• Volume: 152.25
• Hydrophobic surface: 212.594
• Hydrophilic surface: 150.611

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