PUBCHEM-ZINC06524701

MMsINC code: MMs03782743

• Type: Neutral
• Formula: C₆H₅NO₄
• 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)

Potential Energy
Epot(MMFF94)=45.3044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.109 g/mol
• logS: -0.37874
• SlogP: -0.2762
• Reactive groups: 0

Topological Properties

• Globularity: 0.00767919
• Sterimol/B1: 2.097
• Sterimol/B2: 2.26062
• Sterimol/B3: 2.88543
• Sterimol/B4: 4.83813
• Sterimol/L: 10.3984

Surface and Volume Properties

• Accessible surface: 307.501
• Positive charged surface: 148.453
• Negative charged surface: 159.048
• Volume: 124.875
• Hydrophobic surface: 121.297
• Hydrophilic surface: 186.204

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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