PUBCHEM-ZINC05725078

MMsINC code: MMs03360203

• Type: Neutral
• Formula: C₃H₁₁O₉P₃
• SMILES: P(O)(O)(=O)C(CP(O)(O)=O)CP(O)(O)=O
• InChI: InChI=1/C3H11O9P3/c4-13(5,6)1-3(15(10,11)12)2-14(7,8)9/h3H,1-2H2,(H2,4,5,6)(H2,7,8,9)(H2,10,11,12)

Potential Energy
Epot(MMFF94)=-114.31 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.034 g/mol
• logS: 2.41802
• SlogP: -4.3225
• Reactive groups: 0

Topological Properties

• Globularity: 0.221853
• Sterimol/B1: 2.80409
• Sterimol/B2: 3.59772
• Sterimol/B3: 4.14422
• Sterimol/B4: 4.71099
• Sterimol/L: 10.8169

Surface and Volume Properties

• Accessible surface: 402.059
• Positive charged surface: 208.007
• Negative charged surface: 194.052
• Volume: 187.25
• Hydrophobic surface: 48.6655
• Hydrophilic surface: 353.3935

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0