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IBS-ZINC02139869

 MMsINC code: MMs01794665
Type: Neutral
Formula: C6H12NO5P
SMILES:   P(O)(O)(=O)C\C=C\CC(N)C(O)=O
InChI:   InChI=1/C6H12NO5P/c7-5(6(8)9)3-1-2-4-13(10,11)12/h1-2,5H,3-4,7H2,(H,8,9)(H2,10,11,12)/b2-1+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.61657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.138 g/mol  logS: 1.00404  SlogP: -1.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081709  Sterimol/B1: 2.60542  Sterimol/B2: 3.19972  Sterimol/B3: 3.38524
  Sterimol/B4: 4.52115  Sterimol/L: 13.5222 
 
 Surface and Volume Properties
  Accessible surface: 399.538  Positive charged surface: 244.877  Negative charged surface: 154.661  Volume: 173.125
  Hydrophobic surface: 115.043  Hydrophilic surface: 284.495
 
 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: no related molecules available.