ACROSORGANICS-ZINC04262604

MMsINC code: MMs00017694

• Type: Neutral
• Formula: C₈H₈O₃
• SMILES: o1cccc1C(=O)\C=C(/O)\C
• InChI: InChI=1/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-5,9H,1H3/b6-5-

Potential Energy
Epot(MMFF94)=23.7944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.149 g/mol
• logS: -1.62862
• SlogP: 1.9241
• Reactive groups: 1

Topological Properties

• Globularity: 0.0126607
• Sterimol/B1: 2.29364
• Sterimol/B2: 2.44388
• Sterimol/B3: 2.96245
• Sterimol/B4: 4.315
• Sterimol/L: 12.0987

Surface and Volume Properties

• Accessible surface: 342.2
• Positive charged surface: 170.609
• Negative charged surface: 171.591
• Volume: 144
• Hydrophobic surface: 269.498
• Hydrophilic surface: 72.702

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