PUBCHEM-ZINC04096159

MMsINC code: MMs03089762

• Type: Ionized
• Formula: C₆H₁₁O₉P-2
• SMILES: P(OC1(CO)C(O)C(O)COC1O)(=O)([O-])[O-]
• InChI: InChI=1/C6H13O9P/c7-2-6(15-16(11,12)13)4(9)3(8)1-14-5(6)10/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-1.60339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.119 g/mol
• logS: 1.31933
• SlogP: -5.437
• Reactive groups: 0

Topological Properties

• Globularity: 0.494375
• Sterimol/B1: 3.36197
• Sterimol/B2: 3.96906
• Sterimol/B3: 4.856
• Sterimol/B4: 4.884
• Sterimol/L: 9.28829

Surface and Volume Properties

• Accessible surface: 363.223
• Positive charged surface: 190.05
• Negative charged surface: 173.172
• Volume: 182
• Hydrophobic surface: 126.995
• Hydrophilic surface: 236.228

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 3
• 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