ACROSORGANICS-ZINC00167136

MMsINC code: MMs00006409

• Type: Ionized
• Formula: C₆H₈O₄-2
• SMILES: O=C([O-])CC(CC(=O)[O-])C
• InChI: InChI=1/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=21.1095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.58395
• SlogP: -2.0975
• Reactive groups: 0

Topological Properties

• Globularity: 0.188208
• Sterimol/B1: 2.07143
• Sterimol/B2: 2.57556
• Sterimol/B3: 3.62906
• Sterimol/B4: 4.66096
• Sterimol/L: 10.7856

Surface and Volume Properties

• Accessible surface: 311.257
• Positive charged surface: 147.56
• Negative charged surface: 163.697
• Volume: 129
• Hydrophobic surface: 111.318
• Hydrophilic surface: 199.939

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