ALFAAESAR-ZINC04353766

MMsINC code: MMs00024774

• Type: Tautomer
• Formula: C₉H₁₆O₂
• SMILES: O=C(\C=C(\O)/C)CCCCC
• InChI: InChI=1/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h7,10H,3-6H2,1-2H3/b8-7+

Potential Energy
Epot(MMFF94)=25.5591 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: 0.0310339
• Sterimol/B1: 2.44753
• Sterimol/B2: 2.58027
• Sterimol/B3: 3.09319
• Sterimol/B4: 3.52677
• Sterimol/L: 14.1891

Surface and Volume Properties

• Accessible surface: 394.379
• Positive charged surface: 278.146
• Negative charged surface: 116.233
• Volume: 174.625
• Hydrophobic surface: 303.32
• Hydrophilic surface: 91.059

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