ALFAAESAR-ZINC02557907

MMsINC code: MMs00023637

• Type: Neutral
• Formula: C₇H₁₀O₂
• SMILES: OC=1C(=O)CCCC=1C
• InChI: InChI=1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h9H,2-4H2,1H3

Potential Energy
Epot(MMFF94)=13.7034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.155 g/mol
• logS: -0.23319
• SlogP: 1.5714
• Reactive groups: 1

Topological Properties

• Globularity: 0.129813
• Sterimol/B1: 2.8521
• Sterimol/B2: 2.9962
• Sterimol/B3: 3.20521
• Sterimol/B4: 4.72797
• Sterimol/L: 8.77776

Surface and Volume Properties

• Accessible surface: 300.984
• Positive charged surface: 204.084
• Negative charged surface: 96.8996
• Volume: 128.375
• Hydrophobic surface: 216.63
• Hydrophilic surface: 84.354

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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