PUBCHEM-ZINC06360414

MMsINC code: MMs03686124

• Type: Ionized
• Formula: C₄H₁₁NO₈P₂
• SMILES: [P+](O)(O)(O)CN(CC(=O)[O-])CP(O)(O)=O
• InChI: InChI=1/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h8-10H,1-3H2,(H2-,6,7,11,12,13)

Potential Energy
Epot(MMFF94)=-66.4588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 263.079 g/mol
• logS: 2.25484
• SlogP: -4.1997
• Reactive groups: 0

Topological Properties

• Globularity: 0.277769
• Sterimol/B1: 3.24889
• Sterimol/B2: 3.32392
• Sterimol/B3: 3.40216
• Sterimol/B4: 6.1182
• Sterimol/L: 10.3883

Surface and Volume Properties

• Accessible surface: 385.143
• Positive charged surface: 209.868
• Negative charged surface: 175.274
• Volume: 179.875
• Hydrophobic surface: 90.8238
• Hydrophilic surface: 294.3192

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 2
• Basic groups: 1
• 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: 0