PUBCHEM-ZINC06524701

MMsINC code: MMs03782744

• Type: Ionized
• Formula: C₆H₄NO₄-
• SMILES: Oc1[n+]([O-])ccc(c1)C(=O)[O-]
• InChI: InChI=1/C6H5NO4/c8-5-3-4(6(9)10)1-2-7(5)11/h1-3,8H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=21.6294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.101 g/mol
• logS: -0.63919
• SlogP: -1.6109
• Reactive groups: 0

Topological Properties

• Globularity: 7.05364e-08
• Sterimol/B1: 2.09704
• Sterimol/B2: 2.09745
• Sterimol/B3: 2.77734
• Sterimol/B4: 4.88398
• Sterimol/L: 9.89584

Surface and Volume Properties

• Accessible surface: 295.909
• Positive charged surface: 111.261
• Negative charged surface: 184.648
• Volume: 120.5
• Hydrophobic surface: 127.821
• Hydrophilic surface: 168.088

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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