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PUBCHEM-ZINC05132247

 MMsINC code: MMs03207209
Type: Neutral
Formula: C6H12NO5P
SMILES:   P(O)(O)(=O)C\C(=C\C(N)C(O)=O)\C
InChI:   InChI=1/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2-/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=7.56433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.138 g/mol  logS: 0.86901  SlogP: -1.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308643  Sterimol/B1: 2.23879  Sterimol/B2: 3.24518  Sterimol/B3: 3.93473
  Sterimol/B4: 6.12843  Sterimol/L: 10.5095 
 
 Surface and Volume Properties
  Accessible surface: 376.605  Positive charged surface: 217.802  Negative charged surface: 158.803  Volume: 171
  Hydrophobic surface: 117.809  Hydrophilic surface: 258.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03207210
PUBCHEM-ZINC05132247