ACROSORGANICS-ZINC00066017

MMsINC code: MMs00003641

• Type: Ionized
• Formula: C₅H₂BrO₃-
• SMILES: Brc1oc(cc1)C(=O)[O-]
• InChI: InChI=1/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=18.1675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.972 g/mol
• logS: -2.76795
• SlogP: 0.4056
• Reactive groups: 0

Topological Properties

• Globularity: 5.44005e-09
• Sterimol/B1: 2.16599
• Sterimol/B2: 2.16601
• Sterimol/B3: 2.45543
• Sterimol/B4: 4.80471
• Sterimol/L: 9.88841

Surface and Volume Properties

• Accessible surface: 299.714
• Positive charged surface: 69.7857
• Negative charged surface: 229.928
• Volume: 121
• Hydrophobic surface: 195.185
• Hydrophilic surface: 104.529

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