PUBCHEM-ZINC05923167

MMsINC code: MMs03444923

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: OC(C(C(=O)[O-])C)CC
• InChI: InChI=1/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=-1.60151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.25696
• SlogP: -0.8567
• Reactive groups: 0

Topological Properties

• Globularity: 0.12778
• Sterimol/B1: 2.57125
• Sterimol/B2: 3.12778
• Sterimol/B3: 3.64846
• Sterimol/B4: 4.05284
• Sterimol/L: 10.0916

Surface and Volume Properties

• Accessible surface: 307.833
• Positive charged surface: 193.79
• Negative charged surface: 114.043
• Volume: 129
• Hydrophobic surface: 166.637
• Hydrophilic surface: 141.196

Pharmacophoric Properties

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