NCID-ZINC01700833

MMsINC code: MMs02330441

• Type: Neutral
• Formula: C₇H₄BrNO₄
• SMILES: Brc1cccc(C(O)=O)c1[N+](=O)[O-]
• InChI: InChI=1/C7H4BrNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=32.7731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.016 g/mol
• logS: -3.2349
• SlogP: 2.0555
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341189
• Sterimol/B1: 2.46147
• Sterimol/B2: 2.86364
• Sterimol/B3: 2.86647
• Sterimol/B4: 6.22465
• Sterimol/L: 9.94141

Surface and Volume Properties

• Accessible surface: 351.039
• Positive charged surface: 115.817
• Negative charged surface: 235.222
• Volume: 164.75
• Hydrophobic surface: 199.865
• Hydrophilic surface: 151.174

Pharmacophoric Properties

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