PUBCHEM-ZINC06760880

MMsINC code: MMs03854134

• Type: Ionized
• Formula: C₆H₁₂NO₈P-2
• SMILES: P(OC1C(O)C(O)C(N)C(O)C1O)(=O)([O-])[O-]
• InChI: InChI=1/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5+,6+

Potential Energy
Epot(MMFF94)=11.93 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.135 g/mol
• logS: 1.65134
• SlogP: -6.0854
• Reactive groups: 0

Topological Properties

• Globularity: 0.295822
• Sterimol/B1: 3.41295
• Sterimol/B2: 3.70851
• Sterimol/B3: 4.04003
• Sterimol/B4: 4.21875
• Sterimol/L: 10.7327

Surface and Volume Properties

• Accessible surface: 363.847
• Positive charged surface: 176.796
• Negative charged surface: 187.051
• Volume: 180.875
• Hydrophobic surface: 86.0535
• Hydrophilic surface: 277.7935

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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