NCID-ZINC01726128

MMsINC code: MMs02349838

• Type: Ionized
• Formula: C₃H₄BrO₃-
• SMILES: BrC(C(=O)[O-])CO
• InChI: InChI=1/C3H5BrO3/c4-2(1-5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=6.5352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.966 g/mol
• logS: -0.73782
• SlogP: -1.088
• Reactive groups: 0

Topological Properties

• Globularity: 0.348962
• Sterimol/B1: 2.52871
• Sterimol/B2: 3.50396
• Sterimol/B3: 3.52937
• Sterimol/B4: 4.15953
• Sterimol/L: 7.66199

Surface and Volume Properties

• Accessible surface: 265.598
• Positive charged surface: 96.8018
• Negative charged surface: 168.796
• Volume: 103
• Hydrophobic surface: 70.4503
• Hydrophilic surface: 195.1477

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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