ACROSORGANICS-ZINC00142254

MMsINC code: MMs00004484

• Type: Ionized
• Formula: C₇H₃Br₂O₂-
• SMILES: Brc1cc(cc(Br)c1)C(=O)[O-]
• InChI: InChI=1/C7H4Br2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=20.7757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.907 g/mol
• logS: -3.79551
• SlogP: 1.5751
• Reactive groups: 0

Topological Properties

• Globularity: 1.77204e-08
• Sterimol/B1: 2.16589
• Sterimol/B2: 2.16616
• Sterimol/B3: 3.79798
• Sterimol/B4: 6.21378
• Sterimol/L: 9.29021

Surface and Volume Properties

• Accessible surface: 362.441
• Positive charged surface: 65.9959
• Negative charged surface: 296.446
• Volume: 166.375
• Hydrophobic surface: 274.035
• Hydrophilic surface: 88.406

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