IFLAB-ZINC01999491

MMsINC code: MMs01988291

• Type: Ionized
• Formula: C₆H₁₈NO₇P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCCCC[NH3+]
• InChI: InChI=1/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)/p+1

Potential Energy
Epot(MMFF94)=-69.6892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.158 g/mol
• logS: 1.36507
• SlogP: -3.3502
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806055
• Sterimol/B1: 3.37741
• Sterimol/B2: 3.68329
• Sterimol/B3: 3.78436
• Sterimol/B4: 4.83702
• Sterimol/L: 14.5572

Surface and Volume Properties

• Accessible surface: 469.885
• Positive charged surface: 319.57
• Negative charged surface: 150.315
• Volume: 221.25
• Hydrophobic surface: 133.678
• Hydrophilic surface: 336.207

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: 1