PUBCHEM-ZINC05409904

MMsINC code: MMs03260190

• Type: Neutral
• Formula: C₅H₄O₅
• SMILES: OC(=O)C(=O)\C=C/C(O)=O
• InChI: InChI=1/C5H4O5/c6-3(5(9)10)1-2-4(7)8/h1-2H,(H,7,8)(H,9,10)/b2-1+

Potential Energy
Epot(MMFF94)=16.0145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.082 g/mol
• logS: -0.41939
• SlogP: -0.7191
• Reactive groups: 1

Topological Properties

• Globularity: 1.48316e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09713
• Sterimol/B3: 3.00184
• Sterimol/B4: 3.67868
• Sterimol/L: 11.5797

Surface and Volume Properties

• Accessible surface: 300.403
• Positive charged surface: 137.311
• Negative charged surface: 163.092
• Volume: 113.375
• Hydrophobic surface: 55.7083
• Hydrophilic surface: 244.6947

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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