PUBCHEM-ZINC01914403

MMsINC code: MMs02829661

• Type: Ionized
• Formula: C₅H₁₆NO₇P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CC[NH+](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)/p+1

Potential Energy
Epot(MMFF94)=-79.4019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.131 g/mol
• logS: 1.76385
• SlogP: -4.6179
• Reactive groups: 0

Topological Properties

• Globularity: 0.1939
• Sterimol/B1: 2.58552
• Sterimol/B2: 4.07865
• Sterimol/B3: 4.83198
• Sterimol/B4: 5.2668
• Sterimol/L: 11.7719

Surface and Volume Properties

• Accessible surface: 429.739
• Positive charged surface: 302.358
• Negative charged surface: 127.382
• Volume: 205.875
• Hydrophobic surface: 122.204
• Hydrophilic surface: 307.535

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