PUBCHEM-ZINC04545879

MMsINC code: MMs03131794

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OCC(O)C(O)C(O)C(N)C=O)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H2,12,13,14)/t3-,4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-3.502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.151 g/mol
• logS: 1.70813
• SlogP: -4.3656
• Reactive groups: 1

Topological Properties

• Globularity: 0.0832358
• Sterimol/B1: 2.97097
• Sterimol/B2: 3.37837
• Sterimol/B3: 3.60234
• Sterimol/B4: 3.68025
• Sterimol/L: 14.0707

Surface and Volume Properties

• Accessible surface: 435.168
• Positive charged surface: 258.035
• Negative charged surface: 177.134
• Volume: 199.875
• Hydrophobic surface: 79.1037
• Hydrophilic surface: 356.0643

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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