PUBCHEM-ZINC05112721

MMsINC code: MMs03201141

• Type: Neutral
• Formula: C₃H₆BrO₅P
• 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)

Potential Energy
Epot(MMFF94)=-56.2593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.954 g/mol
• logS: -0.60046
• SlogP: -1.0105
• Reactive groups: 1

Topological Properties

• Globularity: 0.095266
• Sterimol/B1: 2.75559
• Sterimol/B2: 3.14846
• Sterimol/B3: 3.24706
• Sterimol/B4: 3.56925
• Sterimol/L: 12.0773

Surface and Volume Properties

• Accessible surface: 358.294
• Positive charged surface: 151.861
• Negative charged surface: 206.433
• Volume: 143.5
• Hydrophobic surface: 75.9265
• Hydrophilic surface: 282.3675

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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