PUBCHEM-ZINC03650180

MMsINC code: MMs03033757

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

Potential Energy
Epot(MMFF94)=7.98085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.25696
• SlogP: -0.7126
• Reactive groups: 0

Topological Properties

• Globularity: 0.0819028
• Sterimol/B1: 2.49566
• Sterimol/B2: 2.84881
• Sterimol/B3: 3.26542
• Sterimol/B4: 3.27327
• Sterimol/L: 11.5113

Surface and Volume Properties

• Accessible surface: 320.644
• Positive charged surface: 204.329
• Negative charged surface: 116.315
• Volume: 132.25
• Hydrophobic surface: 165.903
• Hydrophilic surface: 154.741

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