ACROSORGANICS-ZINC01529359

MMsINC code: MMs00008843

• Type: Neutral
• Formula: C₈H₆O₃
• SMILES: OC(=O)C(=O)c1ccccc1
• InChI: InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

Potential Energy
Epot(MMFF94)=51.7062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.133 g/mol
• logS: -1.68563
• SlogP: 0.9539
• Reactive groups: 0

Topological Properties

• Globularity: 0.00099883
• Sterimol/B1: 2.11236
• Sterimol/B2: 2.18053
• Sterimol/B3: 3.47175
• Sterimol/B4: 4.32546
• Sterimol/L: 10.9258

Surface and Volume Properties

• Accessible surface: 321.052
• Positive charged surface: 159.697
• Negative charged surface: 161.354
• Volume: 135.375
• Hydrophobic surface: 184.747
• Hydrophilic surface: 136.305

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