PUBCHEM-ZINC06863475

MMsINC code: MMs03881713

• Type: Ionized
• Formula: C₅H₃O₄-
• SMILES: o1c(ccc1O)C(=O)[O-]
• InChI: InChI=1/C5H4O4/c6-4-2-1-3(9-4)5(7)8/h1-2,6H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=14.0851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.075 g/mol
• logS: -1.31561
• SlogP: -0.6513
• Reactive groups: 0

Topological Properties

• Globularity: 4.81874e-08
• Sterimol/B1: 2.0971
• Sterimol/B2: 2.09771
• Sterimol/B3: 2.42456
• Sterimol/B4: 4.55075
• Sterimol/L: 9.32526

Surface and Volume Properties

• Accessible surface: 270.232
• Positive charged surface: 109.038
• Negative charged surface: 161.194
• Volume: 99.125
• Hydrophobic surface: 91.2313
• Hydrophilic surface: 179.0007

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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