OAKWOOD-ZINC04299110

MMsINC code: MMs02552675

• Type: Ionized
• Formula: C₈H₄BrO₃-
• SMILES: Brc1cc(C(=O)[O-])c(cc1)C=O
• InChI: InChI=1/C8H5BrO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=25.9763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 228.021 g/mol
• logS: -2.71123
• SlogP: 0.6251
• Reactive groups: 1

Topological Properties

• Globularity: 0.0176963
• Sterimol/B1: 2.42057
• Sterimol/B2: 2.56162
• Sterimol/B3: 3.30881
• Sterimol/B4: 5.5513
• Sterimol/L: 10.2884

Surface and Volume Properties

• Accessible surface: 346.13
• Positive charged surface: 111.214
• Negative charged surface: 234.916
• Volume: 160.125
• Hydrophobic surface: 207.264
• Hydrophilic surface: 138.866

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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