ACROSORGANICS-ZINC00056845

MMsINC code: MMs00003333

• Type: Neutral
• Formula: C₇H₄BrNO₄
• SMILES: Brc1ccc([N+](=O)[O-])cc1C(O)=O
• InChI: InChI=1/C7H4BrNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=51.2415 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: 2.14626e-07
• Sterimol/B1: 2.16548
• Sterimol/B2: 2.16652
• Sterimol/B3: 3.90116
• Sterimol/B4: 5.33513
• Sterimol/L: 10.4916

Surface and Volume Properties

• Accessible surface: 353.573
• Positive charged surface: 117.232
• Negative charged surface: 236.341
• Volume: 161.5
• Hydrophobic surface: 188.592
• Hydrophilic surface: 164.981

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