NCID-ZINC01677088

MMsINC code: MMs02312170

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])CCC(CC)CC
• InChI: InChI=1/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=9.79636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.206 g/mol
• logS: -2.63206
• SlogP: 0.9527
• Reactive groups: 0

Topological Properties

• Globularity: 0.131789
• Sterimol/B1: 2.54113
• Sterimol/B2: 2.68028
• Sterimol/B3: 3.00708
• Sterimol/B4: 6.48799
• Sterimol/L: 10.6867

Surface and Volume Properties

• Accessible surface: 359.216
• Positive charged surface: 238.149
• Negative charged surface: 121.067
• Volume: 159.5
• Hydrophobic surface: 222.038
• Hydrophilic surface: 137.178

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