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PUBCHEM-ZINC03645736

 MMsINC code: MMs03032720
Type: Ionized
Formula: C6H11NO5P-
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)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.550163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.13 g/mol  logS: -0.26096  SlogP: -2.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120877  Sterimol/B1: 2.18721  Sterimol/B2: 2.86888  Sterimol/B3: 3.48915
  Sterimol/B4: 7.22855  Sterimol/L: 11.0054 
 
 Surface and Volume Properties
  Accessible surface: 393.862  Positive charged surface: 190.533  Negative charged surface: 203.329  Volume: 173
  Hydrophobic surface: 170.983  Hydrophilic surface: 222.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03032719
PUBCHEM-ZINC03645736