NCID-ZINC01675038

MMsINC code: MMs02310411

• Type: Ionized
• Formula: C₅H₈BrO₃-
• SMILES: BrC(C(OC)C)C(=O)[O-]
• InChI: InChI=1/C5H9BrO3/c1-3(9-2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=26.9909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.02 g/mol
• logS: -1.41021
• SlogP: -0.0454
• Reactive groups: 0

Topological Properties

• Globularity: 0.195415
• Sterimol/B1: 2.16311
• Sterimol/B2: 2.72929
• Sterimol/B3: 3.03571
• Sterimol/B4: 5.48432
• Sterimol/L: 8.83807

Surface and Volume Properties

• Accessible surface: 323.971
• Positive charged surface: 157.839
• Negative charged surface: 166.132
• Volume: 141.375
• Hydrophobic surface: 145.901
• Hydrophilic surface: 178.07

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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