NCID-ZINC01620049

MMsINC code: MMs02268346

• Type: Neutral
• Formula: C₅H₁₆N₂O₆P₂
• SMILES: P(O)(O)(=O)C(N)CCCC(P(O)(O)=O)N
• InChI: InChI=1/C5H16N2O6P2/c6-4(14(8,9)10)2-1-3-5(7)15(11,12)13/h4-5H,1-3,6-7H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+

Potential Energy
Epot(MMFF94)=-10.8593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.139 g/mol
• logS: 1.99901
• SlogP: -3.0587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0975816
• Sterimol/B1: 2.61541
• Sterimol/B2: 3.25728
• Sterimol/B3: 4.09434
• Sterimol/B4: 4.71976
• Sterimol/L: 11.6833

Surface and Volume Properties

• Accessible surface: 419.547
• Positive charged surface: 276.844
• Negative charged surface: 142.703
• Volume: 202
• Hydrophobic surface: 102.516
• Hydrophilic surface: 317.031

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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