PUBCHEM-ZINC06185564

MMsINC code: MMs03586583

• Type: Neutral
• Formula: C₇H₁₂O₂
• SMILES: OC(=O)C1CCCCC1
• InChI: InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=0.234561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -1.4409
• SlogP: 1.6513
• Reactive groups: 0

Topological Properties

• Globularity: 0.165786
• Sterimol/B1: 2.57115
• Sterimol/B2: 3.27131
• Sterimol/B3: 3.59185
• Sterimol/B4: 3.88898
• Sterimol/L: 9.92802

Surface and Volume Properties

• Accessible surface: 302.287
• Positive charged surface: 222.472
• Negative charged surface: 79.8153
• Volume: 131.75
• Hydrophobic surface: 212.495
• Hydrophilic surface: 89.792

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