PUBCHEM-ZINC04418230

MMsINC code: MMs03120173

• Type: Neutral
• Formula: C₅H₁₄O₅P₂
• SMILES: [PH](O)(=O)C([PH](O)=O)(O)C(C)(C)C
• InChI: InChI=1/C5H14O5P2/c1-4(2,3)5(6,11(7)8)12(9)10/h6,11-12H,1-3H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=63.8952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.11 g/mol
• logS: -0.4973
• SlogP: -1.5278
• Reactive groups: 0

Topological Properties

• Globularity: 0.448516
• Sterimol/B1: 2.53119
• Sterimol/B2: 3.08545
• Sterimol/B3: 4.06208
• Sterimol/B4: 5.65552
• Sterimol/L: 9.88267

Surface and Volume Properties

• Accessible surface: 352.94
• Positive charged surface: 186.849
• Negative charged surface: 166.091
• Volume: 173.5
• Hydrophobic surface: 137.94
• Hydrophilic surface: 215

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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