NCID-ZINC01584908

MMsINC code: MMs02241442

• Type: Neutral
• Formula: C₆H₁₀O₅
• SMILES: O(CCC(O)=O)CCC(O)=O
• InChI: InChI=1/C6H10O5/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=-10.326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.141 g/mol
• logS: 0.5113
• SlogP: -0.0476
• Reactive groups: 0

Topological Properties

• Globularity: 0.0304894
• Sterimol/B1: 2.11379
• Sterimol/B2: 2.37504
• Sterimol/B3: 2.37566
• Sterimol/B4: 3.77367
• Sterimol/L: 13.9224

Surface and Volume Properties

• Accessible surface: 360.758
• Positive charged surface: 241.099
• Negative charged surface: 119.66
• Volume: 143.25
• Hydrophobic surface: 158.033
• Hydrophilic surface: 202.725

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