NCID-ZINC01757911

MMsINC code: MMs02365646

• Type: Neutral
• Formula: C₇H₄BrNO₄
• SMILES: Brc1cc([N+](=O)[O-])ccc1C(O)=O
• InChI: InChI=1/C7H4BrNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=51.778 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: 1.87205e-07
• Sterimol/B1: 2.16462
• Sterimol/B2: 2.16738
• Sterimol/B3: 2.4452
• Sterimol/B4: 6.3324
• Sterimol/L: 11.1955

Surface and Volume Properties

• Accessible surface: 352.852
• Positive charged surface: 115.577
• Negative charged surface: 237.275
• Volume: 161
• Hydrophobic surface: 187.564
• Hydrophilic surface: 165.288

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