ALFAAESAR-ZINC05224889

MMsINC code: MMs00025379

• Type: Ionized
• Formula: C₆H₄O₂-2
• SMILES: O=C([O-])c1ccc[cH-]1
• InChI: InChI=1/C6H5O2/c7-6(8)5-3-1-2-4-5/h1-4H,(H,7,8)/q-1/p-1

Potential Energy
Epot(MMFF94)=21.4201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 108.096 g/mol
• logS: -1.34048
• SlogP: -0.231
• Reactive groups: 0

Topological Properties

• Globularity: 3.16185e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09796
• Sterimol/B3: 2.50885
• Sterimol/B4: 4.76862
• Sterimol/L: 8.39743

Surface and Volume Properties

• Accessible surface: 266.412
• Positive charged surface: 104.599
• Negative charged surface: 161.812
• Volume: 100.625
• Hydrophobic surface: 168.34
• Hydrophilic surface: 98.072

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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