PUBCHEM-ZINC06491647

MMsINC code: MMs03765263

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: O(C(CCC(=O)[O-])C)C
• InChI: InChI=1/C6H12O3/c1-5(9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=14.4564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.40037
• SlogP: -0.4486
• Reactive groups: 0

Topological Properties

• Globularity: 0.0979491
• Sterimol/B1: 2.30592
• Sterimol/B2: 2.68928
• Sterimol/B3: 2.70834
• Sterimol/B4: 5.27904
• Sterimol/L: 10.3357

Surface and Volume Properties

• Accessible surface: 324.919
• Positive charged surface: 224.425
• Negative charged surface: 100.494
• Volume: 132.875
• Hydrophobic surface: 202.69
• Hydrophilic surface: 122.229

Pharmacophoric Properties

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