IBS-ZINC02450655

MMsINC code: MMs01868379

• Type: Ionized
• Formula: C₇H₆NO₄-
• 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)/p-1/b8-4+

Potential Energy
Epot(MMFF94)=29.499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.128 g/mol
• logS: -1.6264
• SlogP: -0.62
• Reactive groups: 0

Topological Properties

• Globularity: 0.0231477
• Sterimol/B1: 2.95032
• Sterimol/B2: 2.9546
• Sterimol/B3: 3.47168
• Sterimol/B4: 3.74386
• Sterimol/L: 13.0464

Surface and Volume Properties

• Accessible surface: 368.312
• Positive charged surface: 185.369
• Negative charged surface: 182.943
• Volume: 144.75
• Hydrophobic surface: 217.118
• Hydrophilic surface: 151.194

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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