PUBCHEM-ZINC05424139

MMsINC code: MMs03265716

• Type: Tautomer
• Formula: C₇H₆O₃
• SMILES: OC1=CC(=O)C(=O)C=C1C
• InChI: InChI=1/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8H,1H3

Potential Energy
Epot(MMFF94)=26.663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.122 g/mol
• logS: -1.10475
• SlogP: 0.5264
• Reactive groups: 1

Topological Properties

• Globularity: 0.0295818
• Sterimol/B1: 2.37403
• Sterimol/B2: 2.37607
• Sterimol/B3: 3.96309
• Sterimol/B4: 4.53341
• Sterimol/L: 9.28109

Surface and Volume Properties

• Accessible surface: 294.564
• Positive charged surface: 147.772
• Negative charged surface: 146.792
• Volume: 124.25
• Hydrophobic surface: 158.825
• Hydrophilic surface: 135.739

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