NCID-ZINC04416885

MMsINC code: MMs02386575

• Type: Neutral
• Formula: C₅H₆O₄
• SMILES: O(C(=O)\C=C\C(O)=O)C
• InChI: InChI=1/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+

Potential Energy
Epot(MMFF94)=1.39117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.099 g/mol
• logS: -0.50037
• SlogP: -0.1998
• Reactive groups: 0

Topological Properties

• Globularity: 0.013495
• Sterimol/B1: 2.37487
• Sterimol/B2: 2.37552
• Sterimol/B3: 3.06663
• Sterimol/B4: 3.14534
• Sterimol/L: 11.6763

Surface and Volume Properties

• Accessible surface: 305.216
• Positive charged surface: 187.91
• Negative charged surface: 117.306
• Volume: 114.5
• Hydrophobic surface: 155.884
• Hydrophilic surface: 149.332

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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