ALFAAESAR-ZINC01765586

MMsINC code: MMs00022168

• Type: Neutral
• Formula: C₇H₁₂O₂
• SMILES: OC(=O)\C=C\CCCC
• InChI: InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+

Potential Energy
Epot(MMFF94)=-0.862418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -1.95867
• SlogP: 1.8174
• Reactive groups: 0

Topological Properties

• Globularity: 0.066789
• Sterimol/B1: 2.4998
• Sterimol/B2: 2.6408
• Sterimol/B3: 3.46547
• Sterimol/B4: 3.50245
• Sterimol/L: 12.8093

Surface and Volume Properties

• Accessible surface: 344.53
• Positive charged surface: 229.819
• Negative charged surface: 114.711
• Volume: 140.25
• Hydrophobic surface: 207.694
• Hydrophilic surface: 136.836

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