NCID-ZINC01700833

MMsINC code: MMs02330442

• Type: Ionized
• Formula: C₇H₃BrNO₄-
• 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)/p-1

Potential Energy
Epot(MMFF94)=32.4947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 245.008 g/mol
• logS: -3.49535
• SlogP: 0.7208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531881
• Sterimol/B1: 2.74943
• Sterimol/B2: 3.02729
• Sterimol/B3: 3.4326
• Sterimol/B4: 6.25026
• Sterimol/L: 9.17916

Surface and Volume Properties

• Accessible surface: 345.98
• Positive charged surface: 82.8558
• Negative charged surface: 263.124
• Volume: 160
• Hydrophobic surface: 200.729
• Hydrophilic surface: 145.251

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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