NCID-ZINC04705571

MMsINC code: MMs02394225

• Type: Ionized
• Formula: C₂H₂Br₃O₄P-2
• SMILES: BrC(Br)(Br)COP(=O)([O-])[O-]
• InChI: InChI=1/C2H4Br3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=-1.76363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.72 g/mol
• logS: -2.71113
• SlogP: 0.0199
• Reactive groups: 0

Topological Properties

• Globularity: 0.219909
• Sterimol/B1: 3.03761
• Sterimol/B2: 3.72177
• Sterimol/B3: 3.84331
• Sterimol/B4: 3.94009
• Sterimol/L: 10.0697

Surface and Volume Properties

• Accessible surface: 368.812
• Positive charged surface: 29.1645
• Negative charged surface: 339.647
• Volume: 173
• Hydrophobic surface: 18.6609
• Hydrophilic surface: 350.1511

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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