PUBCHEM-ZINC03162861

MMsINC code: MMs03003684

• Type: Neutral
• Formula: C₉H₈N₂O₅
• SMILES: OC(=O)CNC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C9H8N2O5/c12-8(13)5-10-9(14)6-3-1-2-4-7(6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)

Potential Energy
Epot(MMFF94)=57.128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 224.172 g/mol
• logS: -2.31708
• SlogP: 0.4092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0489998
• Sterimol/B1: 2.53317
• Sterimol/B2: 3.05855
• Sterimol/B3: 3.12542
• Sterimol/B4: 6.74428
• Sterimol/L: 13.0404

Surface and Volume Properties

• Accessible surface: 402.424
• Positive charged surface: 196.731
• Negative charged surface: 205.694
• Volume: 182.75
• Hydrophobic surface: 191.036
• Hydrophilic surface: 211.388

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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