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PUBCHEM-ZINC03870028

 MMsINC code: MMs03079178
Type: Neutral
Formula: C4H8NO7P
SMILES:   P(OC(=O)CC(N)C(O)=O)(O)(O)=O
InChI:   InChI=1/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-54.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.082 g/mol  logS: 0.98977  SlogP: -2.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811011  Sterimol/B1: 2.47044  Sterimol/B2: 2.95271  Sterimol/B3: 3.63632
  Sterimol/B4: 4.01673  Sterimol/L: 12.2838 
 
 Surface and Volume Properties
  Accessible surface: 372.497  Positive charged surface: 201.599  Negative charged surface: 170.897  Volume: 149.5
  Hydrophobic surface: 52.7815  Hydrophilic surface: 319.7155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.