IFLAB-ZINC04228206

MMsINC code: MMs02028285

• Type: Ionized
• Formula: C₆H₆NO₂-
• SMILES: O=C([O-])c1[nH]ccc1C
• InChI: InChI=1/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=4.6024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.119 g/mol
• logS: -0.37134
• SlogP: -0.31338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377749
• Sterimol/B1: 2.37488
• Sterimol/B2: 2.3756
• Sterimol/B3: 3.70509
• Sterimol/B4: 5.03041
• Sterimol/L: 8.00439

Surface and Volume Properties

• Accessible surface: 290.402
• Positive charged surface: 146.526
• Negative charged surface: 143.877
• Volume: 116.25
• Hydrophobic surface: 145.825
• Hydrophilic surface: 144.577

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