PUBCHEM-ZINC05132021

MMsINC code: MMs03206969

• Type: Ionized
• Formula: C₆H₁₃NO₈P-
• SMILES: P(OCC(O)C(O)C(O)C([NH3+])C=O)(=O)([O-])[O-]
• InChI: InChI=1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/p-1/t3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-31.2931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.143 g/mol
• logS: 1.58948
• SlogP: -6.3464
• Reactive groups: 1

Topological Properties

• Globularity: 0.120619
• Sterimol/B1: 3.18031
• Sterimol/B2: 3.18753
• Sterimol/B3: 3.32512
• Sterimol/B4: 4.98954
• Sterimol/L: 12.7013

Surface and Volume Properties

• Accessible surface: 405.985
• Positive charged surface: 236.891
• Negative charged surface: 169.094
• Volume: 190.125
• Hydrophobic surface: 112.416
• Hydrophilic surface: 293.569

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 3
• Basic groups: 1
• 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