AURORAFEINCHEMIE-ZINC03957215

MMsINC code: MMs00458887

• Type: Neutral
• Formula: C₃H₁₀O₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CC
• InChI: InChI=1/C3H10O7P2/c1-2-3(4,11(5,6)7)12(8,9)10/h4H,2H2,1H3,(H2,5,6,7)(H2,8,9,10)

Potential Energy
Epot(MMFF94)=-43.2029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.054 g/mol
• logS: 1.31014
• SlogP: -2.7425
• Reactive groups: 0

Topological Properties

• Globularity: 0.340555
• Sterimol/B1: 2.53594
• Sterimol/B2: 3.2446
• Sterimol/B3: 4.09071
• Sterimol/B4: 6.21631
• Sterimol/L: 9.41176

Surface and Volume Properties

• Accessible surface: 343.815
• Positive charged surface: 189.744
• Negative charged surface: 154.071
• Volume: 151.125
• Hydrophobic surface: 70.2216
• Hydrophilic surface: 273.5934

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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