PUBCHEM-ZINC02576193

MMsINC code: MMs02903585

• Type: Ionized
• Formula: C₆H₆NO₂-
• SMILES: O=C([O-])Cc1[nH]ccc1
• InChI: InChI=1/C6H7NO2/c8-6(9)4-5-2-1-3-7-5/h1-3,7H,4H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=12.0237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.119 g/mol
• logS: -0.27234
• SlogP: -0.69293
• Reactive groups: 0

Topological Properties

• Globularity: 0.0354135
• Sterimol/B1: 2.26475
• Sterimol/B2: 2.72047
• Sterimol/B3: 3.4109
• Sterimol/B4: 3.79398
• Sterimol/L: 10.1505

Surface and Volume Properties

• Accessible surface: 289.925
• Positive charged surface: 140.075
• Negative charged surface: 149.849
• Volume: 114.875
• Hydrophobic surface: 156.797
• Hydrophilic surface: 133.128

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