PUBCHEM-ZINC04102411

MMsINC code: MMs03091883

• Type: Neutral
• Formula: C₆H₁₄NO₈P
• SMILES: P(OCC1OC(O)C(O)C(N)C1O)(O)(O)=O
• InChI: InChI=1/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3+,4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-11.3533 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: 0.0846413
• Sterimol/B1: 3.3034
• Sterimol/B2: 3.32903
• Sterimol/B3: 3.53722
• Sterimol/B4: 4.61053
• Sterimol/L: 12.7446

Surface and Volume Properties

• Accessible surface: 431.926
• Positive charged surface: 279.246
• Negative charged surface: 152.68
• Volume: 196
• Hydrophobic surface: 90.9472
• Hydrophilic surface: 340.9788

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