AURORAFEINCHEMIE-ZINC02034392

MMsINC code: MMs00449309

• Type: Ionized
• Formula: C₆H₈O₄-2
• SMILES: O=C([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)/p-2

Potential Energy
Epot(MMFF94)=9.34669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -1.21725
• SlogP: -2.0975
• Reactive groups: 0

Topological Properties

• Globularity: 0.16474
• Sterimol/B1: 3.03122
• Sterimol/B2: 3.10533
• Sterimol/B3: 3.34818
• Sterimol/B4: 3.87032
• Sterimol/L: 9.53673

Surface and Volume Properties

• Accessible surface: 311.948
• Positive charged surface: 150.827
• Negative charged surface: 161.121
• Volume: 127.75
• Hydrophobic surface: 130.491
• Hydrophilic surface: 181.457

Pharmacophoric Properties

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