ALFAAESAR-ZINC04353766

MMsINC code: MMs00024771

• Type: Neutral
• Formula: C₉H₁₆O₂
• SMILES: O=C(\C=C(/O)\CCCCC)C
• InChI: InChI=1/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h7,11H,3-6H2,1-2H3/b9-7-

Potential Energy
Epot(MMFF94)=9.85771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.225 g/mol
• logS: -1.86394
• SlogP: 2.5976
• Reactive groups: 1

Topological Properties

• Globularity: 0.0590302
• Sterimol/B1: 2.9333
• Sterimol/B2: 2.96414
• Sterimol/B3: 3.17007
• Sterimol/B4: 4.30784
• Sterimol/L: 13.8185

Surface and Volume Properties

• Accessible surface: 400.984
• Positive charged surface: 272.572
• Negative charged surface: 128.412
• Volume: 175.25
• Hydrophobic surface: 310.164
• Hydrophilic surface: 90.82

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