NCID-ZINC01726127

MMsINC code: MMs02349836

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=17.0194 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: 0.261956
• Sterimol/B1: 2.7918
• Sterimol/B2: 3.04186
• Sterimol/B3: 3.27622
• Sterimol/B4: 4.05562
• Sterimol/L: 7.99761

Surface and Volume Properties

• Accessible surface: 274.511
• Positive charged surface: 98.3563
• Negative charged surface: 176.155
• Volume: 104
• Hydrophobic surface: 52.9807
• Hydrophilic surface: 221.5303

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