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PUBCHEM-ZINC03645736

 MMsINC code: MMs03032719
Type: Neutral
Formula: C6H12NO5P
SMILES:   [PH](O)(=O)CCC(NC(=O)C)C(O)=O
InChI:   InChI=1/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=3.20711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.138 g/mol  logS: -0.00051  SlogP: -1.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094095  Sterimol/B1: 2.13391  Sterimol/B2: 2.75854  Sterimol/B3: 3.33563
  Sterimol/B4: 7.35024  Sterimol/L: 11.6711 
 
 Surface and Volume Properties
  Accessible surface: 402.592  Positive charged surface: 216.812  Negative charged surface: 185.78  Volume: 174
  Hydrophobic surface: 174.573  Hydrophilic surface: 228.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03032720
PUBCHEM-ZINC03645736