NCID-ZINC01726127

MMsINC code: MMs02349835

• Type: Neutral
• Formula: C₃H₅BrO₃
• SMILES: BrC(C(O)=O)CO
• InChI: InChI=1/C3H5BrO3/c4-2(1-5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=10.7138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.974 g/mol
• logS: -0.47737
• SlogP: 0.2467
• Reactive groups: 0

Topological Properties

• Globularity: 0.200643
• Sterimol/B1: 2.96124
• Sterimol/B2: 3.04674
• Sterimol/B3: 3.14017
• Sterimol/B4: 4.62773
• Sterimol/L: 7.8396

Surface and Volume Properties

• Accessible surface: 283.482
• Positive charged surface: 128.601
• Negative charged surface: 154.881
• Volume: 109.75
• Hydrophobic surface: 56.5488
• Hydrophilic surface: 226.9332

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1