CHEMSTAR-ZINC00330043

MMsINC code: MMs01074709

• Type: Ionized
• Formula: C₇H₃BrNO₄-
• SMILES: Brc1c(cccc1[N+](=O)[O-])C(=O)[O-]
• InChI: InChI=1/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=42.6436 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: 0.0665803
• Sterimol/B1: 2.57143
• Sterimol/B2: 2.79699
• Sterimol/B3: 3.00983
• Sterimol/B4: 6.8922
• Sterimol/L: 9.97414

Surface and Volume Properties

• Accessible surface: 344.647
• Positive charged surface: 78.6695
• Negative charged surface: 265.978
• Volume: 160
• Hydrophobic surface: 189.599
• Hydrophilic surface: 155.048

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