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PUBCHEM-ZINC04102413

 MMsINC code: MMs03091888
Type: Ionized
Formula: C6H13NO8P-
SMILES:   P(OCC1OC(O)(CO)C([NH3+])C1O)(=O)([O-])[O-]
InChI:   InChI=1/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/p-1/t3-,4-,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.14877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.143 g/mol  logS: 1.27459  SlogP: -6.1874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156179  Sterimol/B1: 2.55646  Sterimol/B2: 3.27983  Sterimol/B3: 3.38038
  Sterimol/B4: 5.73595  Sterimol/L: 12.3067 
 
 Surface and Volume Properties
  Accessible surface: 392.894  Positive charged surface: 235.375  Negative charged surface: 157.519  Volume: 188.625
  Hydrophobic surface: 118.248  Hydrophilic surface: 274.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03091887
PUBCHEM-ZINC04102413