PUBCHEM-ZINC01532655

MMsINC code: MMs02813682

• Type: Ionized
• Formula: C₅H₅O₄-
• SMILES: O=C(CCC=O)C(=O)[O-]
• InChI: InChI=1/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=29.5261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.091 g/mol
• logS: 0.02543
• SlogP: -1.7155
• Reactive groups: 1

Topological Properties

• Globularity: 0.0747033
• Sterimol/B1: 2.42331
• Sterimol/B2: 2.54404
• Sterimol/B3: 2.88639
• Sterimol/B4: 3.89058
• Sterimol/L: 10.642

Surface and Volume Properties

• Accessible surface: 287.848
• Positive charged surface: 143.709
• Negative charged surface: 144.139
• Volume: 109
• Hydrophobic surface: 91.5429
• Hydrophilic surface: 196.3051

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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