ACROSORGANICS-ZINC04262604

MMsINC code: MMs00017698

• Type: Tautomer
• Formula: C₈H₈O₃
• SMILES: o1cccc1/C(/O)=C\C(=O)C
• InChI: InChI=1/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-5,10H,1H3/b7-5+

Potential Energy
Epot(MMFF94)=37.0842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.149 g/mol
• logS: -1.62862
• SlogP: 1.7675
• Reactive groups: 1

Topological Properties

• Globularity: 0.0773751
• Sterimol/B1: 2.63768
• Sterimol/B2: 2.92022
• Sterimol/B3: 3.04004
• Sterimol/B4: 5.25581
• Sterimol/L: 10.5301

Surface and Volume Properties

• Accessible surface: 340.154
• Positive charged surface: 187.046
• Negative charged surface: 153.107
• Volume: 141.75
• Hydrophobic surface: 265.066
• Hydrophilic surface: 75.088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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