NCID-ZINC01726128

MMsINC code: MMs02349837

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=16.7465 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: 0.217558
• Sterimol/B1: 2.46471
• Sterimol/B2: 3.08602
• Sterimol/B3: 3.83552
• Sterimol/B4: 4.2546
• Sterimol/L: 8.01471

Surface and Volume Properties

• Accessible surface: 279.112
• Positive charged surface: 139.256
• Negative charged surface: 139.856
• Volume: 107.5
• Hydrophobic surface: 63.8219
• Hydrophilic surface: 215.2901

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