PUBCHEM-ZINC05839699

MMsINC code: MMs03410045

• Type: Ionized
• Formula: C₆H₆O₄-2
• SMILES: O=C([O-])C1(CCC1)C(=O)[O-]
• InChI: InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=18.208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.11 g/mol
• logS: -0.80176
• SlogP: -2.3435
• Reactive groups: 0

Topological Properties

• Globularity: 0.591764
• Sterimol/B1: 3.40836
• Sterimol/B2: 3.45788
• Sterimol/B3: 3.46203
• Sterimol/B4: 4.00402
• Sterimol/L: 8.08084

Surface and Volume Properties

• Accessible surface: 291.507
• Positive charged surface: 23.1897
• Negative charged surface: 130.865
• Volume: 121.375
• Hydrophobic surface: 137.452
• Hydrophilic surface: 154.055

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