ACROSORGANICS-ZINC00266005

MMsINC code: MMs00006587

• Type: Ionized
• Formula: C₈H₆NO₂-
• SMILES: O=C([O-])\C=C\c1cccnc1
• InChI: InChI=1/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=23.6582 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: 0.0136909
• Sterimol/B1: 2.1199
• Sterimol/B2: 2.49166
• Sterimol/B3: 2.85466
• Sterimol/B4: 4.28457
• Sterimol/L: 11.7236

Surface and Volume Properties

• Accessible surface: 330.062
• Positive charged surface: 178.142
• Negative charged surface: 151.92
• Volume: 142.5
• Hydrophobic surface: 198.02
• Hydrophilic surface: 132.042

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