MAYBRIDGE-ZINC00160274

MMsINC code: MMs02144013

• Type: Ionized
• Formula: C₅H₄O₄-2
• SMILES: O=C([O-])C\C=C\C(=O)[O-]
• InChI: InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+

Potential Energy
Epot(MMFF94)=26.6995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.083 g/mol
• logS: -0.49086
• SlogP: -2.5675
• Reactive groups: 0

Topological Properties

• Globularity: 0.0951763
• Sterimol/B1: 2.51628
• Sterimol/B2: 2.6329
• Sterimol/B3: 3.65321
• Sterimol/B4: 3.69385
• Sterimol/L: 9.87912

Surface and Volume Properties

• Accessible surface: 289.182
• Positive charged surface: 110.586
• Negative charged surface: 178.597
• Volume: 106.875
• Hydrophobic surface: 71.9779
• Hydrophilic surface: 217.2041

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