NCID-ZINC02047359

MMsINC code: MMs02379907

• Type: Ionized
• Formula: C₆H₁₀O₁₀P-3
• SMILES: P(OCC(O)C(O)C(O)C(O)C(=O)[O-])(=O)([O-])[O-]
• InChI: InChI=1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=33.0958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.11 g/mol
• logS: 1.23525
• SlogP: -7.045
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796251
• Sterimol/B1: 3.17066
• Sterimol/B2: 3.52799
• Sterimol/B3: 3.62374
• Sterimol/B4: 3.68177
• Sterimol/L: 14.4471

Surface and Volume Properties

• Accessible surface: 413.352
• Positive charged surface: 169.647
• Negative charged surface: 243.705
• Volume: 189.75
• Hydrophobic surface: 85.0615
• Hydrophilic surface: 328.2905

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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