PUBCHEM-ZINC06382813

MMsINC code: MMs03698140

• Type: Ionized
• Formula: C₆H₄NO₄-
• SMILES: OC1=CNC(=CC1=O)C(=O)[O-]
• InChI: InChI=1/C6H5NO4/c8-4-1-3(6(10)11)7-2-5(4)9/h1-2,9H,(H,7,8)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=40.7724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.101 g/mol
• logS: -0.61198
• SlogP: -1.8081
• Reactive groups: 1

Topological Properties

• Globularity: 2.89971e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09777
• Sterimol/B3: 3.02041
• Sterimol/B4: 4.70926
• Sterimol/L: 10.063

Surface and Volume Properties

• Accessible surface: 297.185
• Positive charged surface: 125.317
• Negative charged surface: 171.868
• Volume: 121.875
• Hydrophobic surface: 91.7462
• Hydrophilic surface: 205.4388

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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