PUBCHEM-ZINC06524172

MMsINC code: MMs03782258

• Type: Neutral
• Formula: C₆H₅NO₄
• 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)

Potential Energy
Epot(MMFF94)=47.1976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.109 g/mol
• logS: 0.62776
• SlogP: 0.191
• Reactive groups: 0

Topological Properties

• Globularity: 0.0971985
• Sterimol/B1: 2.62569
• Sterimol/B2: 3.02436
• Sterimol/B3: 3.10779
• Sterimol/B4: 5.32891
• Sterimol/L: 9.10253

Surface and Volume Properties

• Accessible surface: 309.193
• Positive charged surface: 204.448
• Negative charged surface: 104.745
• Volume: 123.375
• Hydrophobic surface: 111.445
• Hydrophilic surface: 197.748

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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