PUBCHEM-ZINC05183151

MMsINC code: MMs03221382

• Type: Ionized
• Formula: C₄H₁₅N₂O₆P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)CNCC[NH3+]
• InChI: InChI=1/C4H14N2O6P2/c5-1-2-6-3-4(13(7,8)9)14(10,11)12/h4,6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p+1

Potential Energy
Epot(MMFF94)=-117.85 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 249.12 g/mol
• logS: 2.43386
• SlogP: -4.641
• Reactive groups: 0

Topological Properties

• Globularity: 0.135139
• Sterimol/B1: 2.62406
• Sterimol/B2: 4.02125
• Sterimol/B3: 4.11031
• Sterimol/B4: 4.89336
• Sterimol/L: 11.7448

Surface and Volume Properties

• Accessible surface: 420.912
• Positive charged surface: 291.467
• Negative charged surface: 129.445
• Volume: 189
• Hydrophobic surface: 109.494
• Hydrophilic surface: 311.418

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