ALFAAESAR-ZINC04353766

MMsINC code: MMs00024775

• Type: Tautomer
• 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)=32.3909 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: 0.0764152
• Sterimol/B1: 2.9131
• Sterimol/B2: 2.96288
• Sterimol/B3: 3.43565
• Sterimol/B4: 5.18629
• Sterimol/L: 12.2224

Surface and Volume Properties

• Accessible surface: 385.682
• Positive charged surface: 267.071
• Negative charged surface: 118.611
• Volume: 171.125
• Hydrophobic surface: 299.291
• Hydrophilic surface: 86.391

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