ASINEX-ZINC02559695

MMsINC code: MMs00274806

• Type: Neutral
• Formula: C₆H₇NO₃
• SMILES: o1nc(cc1CC)C(O)=O
• InChI: InChI=1/C6H7NO3/c1-2-4-3-5(6(8)9)7-10-4/h3H,2H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=25.0094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.126 g/mol
• logS: -0.66871
• SlogP: 0.93517
• Reactive groups: 0

Topological Properties

• Globularity: 0.071734
• Sterimol/B1: 2.1008
• Sterimol/B2: 3.08516
• Sterimol/B3: 3.43842
• Sterimol/B4: 3.54451
• Sterimol/L: 11.4575

Surface and Volume Properties

• Accessible surface: 317.408
• Positive charged surface: 182.479
• Negative charged surface: 134.929
• Volume: 125
• Hydrophobic surface: 155.117
• Hydrophilic surface: 162.291

Pharmacophoric Properties

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