NCID-ZINC01587896

MMsINC code: MMs02243585

• Type: Ionized
• Formula: C₆H₈O₄-2
• SMILES: O=C([O-])C(CC)(C(=O)[O-])C
• InChI: InChI=1/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=24.3302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.9038
• SlogP: -2.0975
• Reactive groups: 0

Topological Properties

• Globularity: 0.437359
• Sterimol/B1: 3.06369
• Sterimol/B2: 3.75469
• Sterimol/B3: 3.86963
• Sterimol/B4: 4.10982
• Sterimol/L: 8.54476

Surface and Volume Properties

• Accessible surface: 298.423
• Positive charged surface: 146.547
• Negative charged surface: 151.876
• Volume: 127.25
• Hydrophobic surface: 128.001
• Hydrophilic surface: 170.422

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