PUBCHEM-ZINC06382813

MMsINC code: MMs03698139

• Type: Neutral
• Formula: C₆H₅NO₄
• 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)

Potential Energy
Epot(MMFF94)=38.9888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.109 g/mol
• logS: -0.35153
• SlogP: -0.4734
• Reactive groups: 1

Topological Properties

• Globularity: 1.85824e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09862
• Sterimol/B3: 2.74184
• Sterimol/B4: 4.8791
• Sterimol/L: 10.3405

Surface and Volume Properties

• Accessible surface: 301.929
• Positive charged surface: 158.332
• Negative charged surface: 143.597
• Volume: 124.375
• Hydrophobic surface: 90.6026
• Hydrophilic surface: 211.3264

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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