PUBCHEM-ZINC05112721

MMsINC code: MMs03201142

• Type: Ionized
• Formula: C₃H₄BrO₅P-2
• SMILES: BrCC(=O)COP(=O)([O-])[O-]
• InChI: InChI=1/C3H6BrO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=-0.466822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 230.938 g/mol
• logS: -0.7435
• SlogP: -2.2745
• Reactive groups: 1

Topological Properties

• Globularity: 0.0876872
• Sterimol/B1: 2.52643
• Sterimol/B2: 3.08095
• Sterimol/B3: 3.09739
• Sterimol/B4: 3.69199
• Sterimol/L: 11.7519

Surface and Volume Properties

• Accessible surface: 337.222
• Positive charged surface: 89.7946
• Negative charged surface: 247.427
• Volume: 137.5
• Hydrophobic surface: 66.727
• Hydrophilic surface: 270.495

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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