PUBCHEM-ZINC06072479

MMsINC code: MMs03525318

• Type: Ionized
• Formula: C₂H₃BrO₅P-
• 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)/p-1/t1-/m0/s1

Potential Energy
Epot(MMFF94)=-69.1489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 217.919 g/mol
• logS: -0.15157
• SlogP: -2.0153
• Reactive groups: 0

Topological Properties

• Globularity: 0.26896
• Sterimol/B1: 3.10249
• Sterimol/B2: 3.52263
• Sterimol/B3: 3.88658
• Sterimol/B4: 3.99801
• Sterimol/L: 8.90976

Surface and Volume Properties

• Accessible surface: 290.439
• Positive charged surface: 73.9092
• Negative charged surface: 216.53
• Volume: 118.375
• Hydrophobic surface: 18.3085
• Hydrophilic surface: 272.1305

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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