PUBCHEM-ZINC05957500

MMsINC code: MMs03460346

• Type: Ionized
• Formula: C₆H₁₈NO₇P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCC[NH+](C)C
• InChI: InChI=1/C6H17NO7P2/c1-7(2)5-3-4-6(8,15(9,10)11)16(12,13)14/h8H,3-5H2,1-2H3,(H2,9,10,11)(H2,12,13,14)/p+1

Potential Energy
Epot(MMFF94)=-79.6296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.158 g/mol
• logS: 1.56208
• SlogP: -4.2278
• Reactive groups: 0

Topological Properties

• Globularity: 0.159999
• Sterimol/B1: 2.81578
• Sterimol/B2: 3.7553
• Sterimol/B3: 3.89828
• Sterimol/B4: 4.92991
• Sterimol/L: 12.1315

Surface and Volume Properties

• Accessible surface: 446.826
• Positive charged surface: 314.856
• Negative charged surface: 131.97
• Volume: 219.875
• Hydrophobic surface: 156.542
• Hydrophilic surface: 290.284

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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