NCID-ZINC05029928

MMsINC code: MMs02430370

• Type: Neutral
• Formula: C₉H₁₄O₂
• SMILES: OC(=O)C=1CCCCCCC=1
• InChI: InChI=1/C9H14O2/c10-9(11)8-6-4-2-1-3-5-7-8/h6H,1-5,7H2,(H,10,11)/b8-6+

Potential Energy
Epot(MMFF94)=60.5164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.209 g/mol
• logS: -2.3888
• SlogP: 2.3516
• Reactive groups: 0

Topological Properties

• Globularity: 0.267254
• Sterimol/B1: 2.45911
• Sterimol/B2: 3.84785
• Sterimol/B3: 3.93851
• Sterimol/B4: 4.32572
• Sterimol/L: 9.83536

Surface and Volume Properties

• Accessible surface: 332.992
• Positive charged surface: 232.264
• Negative charged surface: 100.728
• Volume: 156.5
• Hydrophobic surface: 232.304
• Hydrophilic surface: 100.688

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