PUBCHEM-ZINC02579355

MMsINC code: MMs02903897

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: OC(CCC)CC(=O)[O-]
• InChI: InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=-8.45653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.57041
• SlogP: -0.7126
• Reactive groups: 0

Topological Properties

• Globularity: 0.0844049
• Sterimol/B1: 2.66903
• Sterimol/B2: 2.84013
• Sterimol/B3: 2.94916
• Sterimol/B4: 3.3919
• Sterimol/L: 11.3812

Surface and Volume Properties

• Accessible surface: 319.874
• Positive charged surface: 202.439
• Negative charged surface: 117.435
• Volume: 130
• Hydrophobic surface: 176.111
• Hydrophilic surface: 143.763

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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