PUBCHEM-ZINC06072479

MMsINC code: MMs03525317

• Type: Neutral
• Formula: C₂H₄BrO₅P
• SMILES: BrC(P(O)(O)=O)C(O)=O
• InChI: InChI=1/C2H4BrO5P/c3-1(2(4)5)9(6,7)8/h1H,(H,4,5)(H2,6,7,8)/t1-/m0/s1

Potential Energy
Epot(MMFF94)=-39.8199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 218.927 g/mol
• logS: 0.10888
• SlogP: -0.6806
• Reactive groups: 0

Topological Properties

• Globularity: 0.239296
• Sterimol/B1: 2.62111
• Sterimol/B2: 3.50792
• Sterimol/B3: 3.72752
• Sterimol/B4: 4.07778
• Sterimol/L: 9.24086

Surface and Volume Properties

• Accessible surface: 306.654
• Positive charged surface: 108.927
• Negative charged surface: 197.727
• Volume: 122.875
• Hydrophobic surface: 17.0271
• Hydrophilic surface: 289.6269

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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