PUBCHEM-ZINC05828133

MMsINC code: MMs03403688

• Type: Neutral
• Formula: C₄H₄O₅
• SMILES: OC(=O)C(=O)C=C(O)O
• InChI: InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,6-7H,(H,8,9)

Potential Energy
Epot(MMFF94)=25.1124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.071 g/mol
• logS: 0.23788
• SlogP: -0.4025
• Reactive groups: 1

Topological Properties

• Globularity: 2.3468e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09755
• Sterimol/B3: 2.54654
• Sterimol/B4: 3.85086
• Sterimol/L: 10.2177

Surface and Volume Properties

• Accessible surface: 276.802
• Positive charged surface: 150.736
• Negative charged surface: 126.066
• Volume: 102
• Hydrophobic surface: 49.6703
• Hydrophilic surface: 227.1317

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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