NCID-ZINC01532761

MMsINC code: MMs02218889

• Type: Neutral
• Formula: C₆H₈O₅
• SMILES: OC(=O)CC(=O)CCC(O)=O
• InChI: InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=0.407668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.125 g/mol
• logS: 0.44067
• SlogP: -0.105
• Reactive groups: 1

Topological Properties

• Globularity: 0.0315707
• Sterimol/B1: 2.37493
• Sterimol/B2: 2.37561
• Sterimol/B3: 2.58587
• Sterimol/B4: 3.72983
• Sterimol/L: 12.805

Surface and Volume Properties

• Accessible surface: 335.922
• Positive charged surface: 207.944
• Negative charged surface: 127.977
• Volume: 133.875
• Hydrophobic surface: 113.466
• Hydrophilic surface: 222.456

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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