PUBCHEM-ZINC06091589

MMsINC code: MMs03537618

• Type: Ionized
• Formula: C₆H₄NO₄-
• SMILES: OC(=O)c1[nH]ccc1C(=O)[O-]
• InChI: InChI=1/C6H5NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=7.82616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.101 g/mol
• logS: -0.18027
• SlogP: -0.9236
• Reactive groups: 0

Topological Properties

• Globularity: 0.0241018
• Sterimol/B1: 2.3798
• Sterimol/B2: 2.60925
• Sterimol/B3: 3.70952
• Sterimol/B4: 4.9575
• Sterimol/L: 9.20196

Surface and Volume Properties

• Accessible surface: 300.579
• Positive charged surface: 130.3
• Negative charged surface: 170.279
• Volume: 122.5
• Hydrophobic surface: 63.9742
• Hydrophilic surface: 236.6048

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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