AURORAFEINCHEMIE-ZINC02034392

MMsINC code: MMs00449308

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(=O)C(CCC)C(O)=O
• InChI: InChI=1/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=-3.61979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.69635
• SlogP: 0.5719
• Reactive groups: 0

Topological Properties

• Globularity: 0.098532
• Sterimol/B1: 2.59842
• Sterimol/B2: 3.09242
• Sterimol/B3: 3.67292
• Sterimol/B4: 4.17435
• Sterimol/L: 10.3839

Surface and Volume Properties

• Accessible surface: 323.533
• Positive charged surface: 212.475
• Negative charged surface: 111.058
• Volume: 133.625
• Hydrophobic surface: 129.852
• Hydrophilic surface: 193.681

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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