ACROSORGANICS-ZINC04262604

MMsINC code: MMs00017696

• 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)=28.5432 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: 0.0108087
• Sterimol/B1: 2.09726
• Sterimol/B2: 2.51269
• Sterimol/B3: 3.2829
• Sterimol/B4: 4.33246
• Sterimol/L: 12.009

Surface and Volume Properties

• Accessible surface: 340.324
• Positive charged surface: 179.394
• Negative charged surface: 160.93
• Volume: 146.25
• Hydrophobic surface: 264.269
• Hydrophilic surface: 76.055

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