ACROSORGANICS-ZINC00066017

MMsINC code: MMs00003640

• Type: Neutral
• Formula: C₅H₃BrO₃
• 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)

Potential Energy
Epot(MMFF94)=8.21807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.98 g/mol
• logS: -2.5075
• SlogP: 1.7403
• Reactive groups: 0

Topological Properties

• Globularity: 1.40272e-07
• Sterimol/B1: 2.16444
• Sterimol/B2: 2.16756
• Sterimol/B3: 2.52915
• Sterimol/B4: 5.2616
• Sterimol/L: 10.1017

Surface and Volume Properties

• Accessible surface: 308.238
• Positive charged surface: 106.256
• Negative charged surface: 201.982
• Volume: 124.25
• Hydrophobic surface: 193.818
• Hydrophilic surface: 114.42

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