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CHEMBRIDGE-ZINC02267550

 MMsINC code: MMs00705624
Type: Ionized
Formula: C6H11NO5P-
SMILES:   P(O)(O)(=O)CN1CCCC1C(=O)[O-]
InChI:   InChI=1/C6H12NO5P/c8-6(9)5-2-1-3-7(5)4-13(10,11)12/h5H,1-4H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.13 g/mol  logS: 0.66692  SlogP: -2.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166752  Sterimol/B1: 2.57651  Sterimol/B2: 2.76862  Sterimol/B3: 3.65038
  Sterimol/B4: 5.94671  Sterimol/L: 10.4765 
 
 Surface and Volume Properties
  Accessible surface: 360.177  Positive charged surface: 214.738  Negative charged surface: 145.439  Volume: 163.625
  Hydrophobic surface: 176.778  Hydrophilic surface: 183.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00705623
CHEMBRIDGE-ZINC02267550