ALFAAESAR-ZINC00158648

MMsINC code: MMs00020374

• Type: Ionized
• Formula: C₅H₄NO₂-
• SMILES: O=C([O-])c1[nH]ccc1
• InChI: InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=1.93842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 110.092 g/mol
• logS: -0.21087
• SlogP: -0.6218
• Reactive groups: 0

Topological Properties

• Globularity: 2.92628e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09742
• Sterimol/B3: 2.99629
• Sterimol/B4: 3.99773
• Sterimol/L: 8.41878

Surface and Volume Properties

• Accessible surface: 262.304
• Positive charged surface: 112.966
• Negative charged surface: 149.338
• Volume: 98.5
• Hydrophobic surface: 110.625
• Hydrophilic surface: 151.679

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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