NCID-ZINC04887589

MMsINC code: MMs02412918

• Type: Ionized
• Formula: C₆H₁₀O₉P-3
• SMILES: P(OCC(O)C(O)C(O)CC(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C6H13O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,4-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-11.0726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.111 g/mol
• logS: 1.15079
• SlogP: -6.0158
• Reactive groups: 0

Topological Properties

• Globularity: 0.0916703
• Sterimol/B1: 2.91025
• Sterimol/B2: 3.24453
• Sterimol/B3: 3.37698
• Sterimol/B4: 3.87331
• Sterimol/L: 14.1409

Surface and Volume Properties

• Accessible surface: 401.712
• Positive charged surface: 170.148
• Negative charged surface: 231.564
• Volume: 184.125
• Hydrophobic surface: 104.952
• Hydrophilic surface: 296.76

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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