PUBCHEM-ZINC05761355

MMsINC code: MMs03374621

• Type: Ionized
• Formula: C₈H₁₅O₂-
• SMILES: O=C([O-])C(C(C(C)C)C)C
• InChI: InChI=1/C8H16O2/c1-5(2)6(3)7(4)8(9)10/h5-7H,1-4H3,(H,9,10)/p-1/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=21.33 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.206 g/mol
• logS: -2.31861
• SlogP: 0.6645
• Reactive groups: 0

Topological Properties

• Globularity: 0.295727
• Sterimol/B1: 2.22735
• Sterimol/B2: 3.53055
• Sterimol/B3: 3.839
• Sterimol/B4: 5.60328
• Sterimol/L: 10.196

Surface and Volume Properties

• Accessible surface: 339.805
• Positive charged surface: 210.438
• Negative charged surface: 129.367
• Volume: 161
• Hydrophobic surface: 195.755
• Hydrophilic surface: 144.05

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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