NCID-ZINC04887586

MMsINC code: MMs02412912

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=-12.5307 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: 0.0933892
• Sterimol/B1: 2.53178
• Sterimol/B2: 2.61607
• Sterimol/B3: 3.96925
• Sterimol/B4: 4.85728
• Sterimol/L: 12.8998

Surface and Volume Properties

• Accessible surface: 394.574
• Positive charged surface: 166.061
• Negative charged surface: 228.513
• Volume: 179.5
• Hydrophobic surface: 111.209
• Hydrophilic surface: 283.365

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