PUBCHEM-ZINC05819299

MMsINC code: MMs03398411

• Type: Neutral
• Formula: C₈H₁₂O₂
• SMILES: OC(=O)/C(=C/C=C)/CCC
• InChI: InChI=1/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/b7-5-

Potential Energy
Epot(MMFF94)=10.2248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.182 g/mol
• logS: -2.26272
• SlogP: 1.9835
• Reactive groups: 0

Topological Properties

• Globularity: 0.0908174
• Sterimol/B1: 2.54402
• Sterimol/B2: 3.19818
• Sterimol/B3: 3.31788
• Sterimol/B4: 5.04666
• Sterimol/L: 11.569

Surface and Volume Properties

• Accessible surface: 358.317
• Positive charged surface: 210.163
• Negative charged surface: 148.154
• Volume: 151.25
• Hydrophobic surface: 216.126
• Hydrophilic surface: 142.191

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