PUBCHEM-ZINC05132022

MMsINC code: MMs03206971

• Type: Ionized
• Formula: C₆H₁₂NO₈P-2
• SMILES: P(OC(C(O)C(N)C=O)C(O)CO)(=O)([O-])[O-]
• InChI: InChI=1/C6H14NO8P/c7-3(1-8)5(11)6(4(10)2-9)15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=-12.9064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.135 g/mol
• logS: 1.56509
• SlogP: -5.6296
• Reactive groups: 1

Topological Properties

• Globularity: 0.169775
• Sterimol/B1: 3.19585
• Sterimol/B2: 3.29286
• Sterimol/B3: 3.47543
• Sterimol/B4: 5.68559
• Sterimol/L: 10.9768

Surface and Volume Properties

• Accessible surface: 384.847
• Positive charged surface: 196.868
• Negative charged surface: 187.979
• Volume: 189.375
• Hydrophobic surface: 108.92
• Hydrophilic surface: 275.927

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