PUBCHEM-ZINC02006814

MMsINC code: MMs02846806

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=8.65935 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: 0.138946
• Sterimol/B1: 2.83691
• Sterimol/B2: 3.37581
• Sterimol/B3: 3.91983
• Sterimol/B4: 5.64005
• Sterimol/L: 10.2639

Surface and Volume Properties

• Accessible surface: 357.345
• Positive charged surface: 232.32
• Negative charged surface: 125.025
• Volume: 160.5
• Hydrophobic surface: 227.307
• Hydrophilic surface: 130.038

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