PUBCHEM-ZINC02006815

MMsINC code: MMs02846808

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])CC(CCC)CC
• InChI: InChI=1/C8H16O2/c1-3-5-7(4-2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=8.6936 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: 0.141869
• Sterimol/B1: 2.92552
• Sterimol/B2: 3.29849
• Sterimol/B3: 4.23776
• Sterimol/B4: 4.81855
• Sterimol/L: 10.223

Surface and Volume Properties

• Accessible surface: 362.464
• Positive charged surface: 235.505
• Negative charged surface: 126.959
• Volume: 159.375
• Hydrophobic surface: 228.33
• Hydrophilic surface: 134.134

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1