PUBCHEM-ZINC02003691

MMsINC code: MMs02844981

• Type: Ionized
• Formula: C₆H₈O₈P-3
• SMILES: P(=O)([O-])(C(O)(C(=O)[O-])C)C(O)(C(=O)[O-])C
• InChI: InChI=1/C6H11O8P/c1-5(11,3(7)8)15(13,14)6(2,12)4(9)10/h11-12H,1-2H3,(H,7,8)(H,9,10)(H,13,14)/p-3/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=105.937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 239.096 g/mol
• logS: 0.043
• SlogP: -5.5286
• Reactive groups: 0

Topological Properties

• Globularity: 0.29842
• Sterimol/B1: 2.27967
• Sterimol/B2: 2.472
• Sterimol/B3: 4.47659
• Sterimol/B4: 4.7248
• Sterimol/L: 10.4275

Surface and Volume Properties

• Accessible surface: 356.522
• Positive charged surface: 134.972
• Negative charged surface: 221.549
• Volume: 171.875
• Hydrophobic surface: 79.3476
• Hydrophilic surface: 277.1744

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 6
• 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