ALFAAESAR-ZINC00161450

MMsINC code: MMs00020453

• Type: Ionized
• Formula: C₈H₆NO₂-
• SMILES: O=C([O-])\C=C\c1ccncc1
• InChI: InChI=1/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=17.0486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.141 g/mol
• logS: -0.86241
• SlogP: -0.1553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0171797
• Sterimol/B1: 2.19102
• Sterimol/B2: 2.39969
• Sterimol/B3: 2.51273
• Sterimol/B4: 5.01484
• Sterimol/L: 11.1366

Surface and Volume Properties

• Accessible surface: 329.254
• Positive charged surface: 184.029
• Negative charged surface: 145.225
• Volume: 139.875
• Hydrophobic surface: 200.658
• Hydrophilic surface: 128.596

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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