NCID-ZINC01599859

MMsINC code: MMs02253066

• Type: Ionized
• Formula: C₈H₁₁O₂-
• SMILES: O=C([O-])CCCCC#CC
• InChI: InChI=1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h4-7H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=5.48077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.174 g/mol
• logS: -1.89016
• SlogP: 0.320008
• Reactive groups: 0

Topological Properties

• Globularity: 0.0378593
• Sterimol/B1: 2.37143
• Sterimol/B2: 2.38142
• Sterimol/B3: 2.50768
• Sterimol/B4: 3.58256
• Sterimol/L: 13.688

Surface and Volume Properties

• Accessible surface: 369.705
• Positive charged surface: 220.323
• Negative charged surface: 149.382
• Volume: 150.375
• Hydrophobic surface: 228.245
• Hydrophilic surface: 141.46

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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