PUBCHEM-ZINC02016475

MMsINC code: MMs02852548

• Type: Ionized
• Formula: C₇H₁₃O₂-
• SMILES: O=C([O-])C(CC)(CC)C
• InChI: InChI=1/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=20.6319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.179 g/mol
• logS: -1.48994
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.478158
• Sterimol/B1: 2.27311
• Sterimol/B2: 3.12426
• Sterimol/B3: 4.04091
• Sterimol/B4: 5.11217
• Sterimol/L: 8.04922

Surface and Volume Properties

• Accessible surface: 312.107
• Positive charged surface: 193.535
• Negative charged surface: 118.572
• Volume: 142.75
• Hydrophobic surface: 190.533
• Hydrophilic surface: 121.574

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