ALFAAESAR-ZINC01676676

MMsINC code: MMs00021734

• Type: Neutral
• Formula: C₇H₄BrNO₄
• SMILES: Brc1cc(cc([N+](=O)[O-])c1)C(O)=O
• InChI: InChI=1/C7H4BrNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=33.8309 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: 2.48389e-07
• Sterimol/B1: 2.16508
• Sterimol/B2: 2.16692
• Sterimol/B3: 3.27255
• Sterimol/B4: 6.8154
• Sterimol/L: 11.1247

Surface and Volume Properties

• Accessible surface: 365.143
• Positive charged surface: 105.573
• Negative charged surface: 259.569
• Volume: 164.25
• Hydrophobic surface: 185.371
• Hydrophilic surface: 179.772

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