ACROSORGANICS-ZINC03860287

MMsINC code: MMs00015334

• Type: Ionized
• Formula: C₅H₄O₄-2
• SMILES: O=C([O-])\C(=C\C(=O)[O-])\C
• InChI: InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2-

Potential Energy
Epot(MMFF94)=30.1822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.083 g/mol
• logS: -0.62589
• SlogP: -2.5675
• Reactive groups: 0

Topological Properties

• Globularity: 0.127874
• Sterimol/B1: 2.68237
• Sterimol/B2: 2.72616
• Sterimol/B3: 3.01798
• Sterimol/B4: 4.59248
• Sterimol/L: 8.60444

Surface and Volume Properties

• Accessible surface: 280.741
• Positive charged surface: 102.665
• Negative charged surface: 178.076
• Volume: 106.125
• Hydrophobic surface: 94.3309
• Hydrophilic surface: 186.4101

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