NCID-ZINC04705571

MMsINC code: MMs02394224

• Type: Neutral
• Formula: C₂H₄Br₃O₄P
• 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)

Potential Energy
Epot(MMFF94)=-59.5277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.736 g/mol
• logS: -2.56809
• SlogP: 1.2839
• Reactive groups: 0

Topological Properties

• Globularity: 0.174105
• Sterimol/B1: 2.86188
• Sterimol/B2: 3.05067
• Sterimol/B3: 4.33955
• Sterimol/B4: 4.64137
• Sterimol/L: 10.864

Surface and Volume Properties

• Accessible surface: 383.335
• Positive charged surface: 82.9296
• Negative charged surface: 300.406
• Volume: 176.875
• Hydrophobic surface: 22.6792
• Hydrophilic surface: 360.6558

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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