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IBS-ZINC02139872

 MMsINC code: MMs01794666
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-5.54053 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: 0.116468  Sterimol/B1: 2.40589  Sterimol/B2: 3.40655  Sterimol/B3: 3.81119
  Sterimol/B4: 4.30657  Sterimol/L: 13.0672 
 
 Surface and Volume Properties
  Accessible surface: 402.073  Positive charged surface: 232.677  Negative charged surface: 169.395  Volume: 174.25
  Hydrophobic surface: 106.157  Hydrophilic surface: 295.916
 
 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.