PUBCHEM-ZINC06524172

MMsINC code: MMs03782259

• Type: Ionized
• Formula: C₆H₄NO₄-
• SMILES: Oc1cncc(O)c1C(=O)[O-]
• InChI: InChI=1/C6H5NO4/c8-3-1-7-2-4(9)5(3)6(10)11/h1-2,8-9H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-5.10763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.101 g/mol
• logS: 0.36731
• SlogP: -1.1437
• Reactive groups: 0

Topological Properties

• Globularity: 1.58668e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0974
• Sterimol/B3: 3.01552
• Sterimol/B4: 5.32333
• Sterimol/L: 8.50029

Surface and Volume Properties

• Accessible surface: 279.719
• Positive charged surface: 158.597
• Negative charged surface: 121.121
• Volume: 118.375
• Hydrophobic surface: 121.125
• Hydrophilic surface: 158.594

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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