PUBCHEM-ZINC04097029

MMsINC code: MMs03090211

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OC1OC(CO)C(O)C(O)C1N)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=-17.6121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.151 g/mol
• logS: 1.56847
• SlogP: -4.2082
• Reactive groups: 0

Topological Properties

• Globularity: 0.20302
• Sterimol/B1: 2.85004
• Sterimol/B2: 3.29642
• Sterimol/B3: 3.85238
• Sterimol/B4: 6.91865
• Sterimol/L: 10.3988

Surface and Volume Properties

• Accessible surface: 417.055
• Positive charged surface: 276.358
• Negative charged surface: 140.698
• Volume: 195.25
• Hydrophobic surface: 99.1228
• Hydrophilic surface: 317.9322

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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