IBS-ZINC02450655

MMsINC code: MMs01868378

• Type: Neutral
• Formula: C₇H₇NO₄
• SMILES: o1cccc1\C=N\OCC(O)=O
• InChI: InChI=1/C7H7NO4/c9-7(10)5-12-8-4-6-2-1-3-11-6/h1-4H,5H2,(H,9,10)/b8-4+

Potential Energy
Epot(MMFF94)=28.8886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.136 g/mol
• logS: -1.36595
• SlogP: 0.7147
• Reactive groups: 0

Topological Properties

• Globularity: 0.00693423
• Sterimol/B1: 2.37402
• Sterimol/B2: 2.3761
• Sterimol/B3: 3.48878
• Sterimol/B4: 3.64926
• Sterimol/L: 14.0938

Surface and Volume Properties

• Accessible surface: 374.785
• Positive charged surface: 215.271
• Negative charged surface: 159.514
• Volume: 151.5
• Hydrophobic surface: 219.964
• Hydrophilic surface: 154.821

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