PUBCHEM-ZINC01529730

MMsINC code: MMs02813026

• Type: Ionized
• Formula: C₅H₅O₅-
• SMILES: O(C(=O)CC(=O)C(=O)[O-])C
• InChI: InChI=1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=22.9908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.09 g/mol
• logS: -0.46827
• SlogP: -2.1315
• Reactive groups: 1

Topological Properties

• Globularity: 0.0858805
• Sterimol/B1: 2.35709
• Sterimol/B2: 2.87211
• Sterimol/B3: 3.22657
• Sterimol/B4: 3.58724
• Sterimol/L: 10.2479

Surface and Volume Properties

• Accessible surface: 307.237
• Positive charged surface: 166.065
• Negative charged surface: 141.172
• Volume: 116.25
• Hydrophobic surface: 129.391
• Hydrophilic surface: 177.846

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