PUBCHEM-ZINC01914403

MMsINC code: MMs02829660

• Type: Neutral
• Formula: C₅H₁₅NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCN(C)C
• InChI: InChI=1/C5H15NO7P2/c1-6(2)4-3-5(7,14(8,9)10)15(11,12)13/h7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)

Potential Energy
Epot(MMFF94)=-28.4181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 263.123 g/mol
• logS: 1.73946
• SlogP: -3.2008
• Reactive groups: 0

Topological Properties

• Globularity: 0.207721
• Sterimol/B1: 2.9746
• Sterimol/B2: 4.1027
• Sterimol/B3: 4.27117
• Sterimol/B4: 4.49899
• Sterimol/L: 11.7572

Surface and Volume Properties

• Accessible surface: 419.815
• Positive charged surface: 276.359
• Negative charged surface: 143.456
• Volume: 201.25
• Hydrophobic surface: 159.831
• Hydrophilic surface: 259.984

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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