PUBCHEM-ZINC04545882

MMsINC code: MMs03131801

• Type: Ionized
• Formula: C₆H₈O₁₀P-3
• SMILES: P(OC1OC(C(=O)[O-])C(O)C(O)C1O)(=O)([O-])[O-]
• InChI: InChI=1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4+,6+/m0/s1

Potential Energy
Epot(MMFF94)=29.3535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 271.094 g/mol
• logS: 0.8605
• SlogP: -6.681
• Reactive groups: 0

Topological Properties

• Globularity: 0.14249
• Sterimol/B1: 2.41822
• Sterimol/B2: 3.22504
• Sterimol/B3: 3.31263
• Sterimol/B4: 6.26682
• Sterimol/L: 11.9298

Surface and Volume Properties

• Accessible surface: 377.689
• Positive charged surface: 143.237
• Negative charged surface: 234.452
• Volume: 176.125
• Hydrophobic surface: 67.9187
• Hydrophilic surface: 309.7703

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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