NCID-ZINC01575049

MMsINC code: MMs02233994

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O=C(C(C)C)CCC(=O)[O-]
• InChI: InChI=1/C7H12O3/c1-5(2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=6.91966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.35292
• SlogP: -0.2584
• Reactive groups: 1

Topological Properties

• Globularity: 0.108369
• Sterimol/B1: 2.39384
• Sterimol/B2: 2.614
• Sterimol/B3: 3.25515
• Sterimol/B4: 4.60189
• Sterimol/L: 11.4863

Surface and Volume Properties

• Accessible surface: 342.703
• Positive charged surface: 204.47
• Negative charged surface: 138.233
• Volume: 142.875
• Hydrophobic surface: 177.682
• Hydrophilic surface: 165.021

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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