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LOPAC-ZINC04475271

 MMsINC code: MMs02126351
Type: Ionized
Formula: C6H12O5P-
SMILES:   P(O)(O)(=O)CCC(C(=O)[O-])(C)C
InChI:   InChI=1/C6H13O5P/c1-6(2,5(7)8)3-4-12(9,10)11/h3-4H2,1-2H3,(H,7,8)(H2,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.131 g/mol  logS: 0.33546  SlogP: -1.7399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226291  Sterimol/B1: 2.30627  Sterimol/B2: 3.05452  Sterimol/B3: 4.27034
  Sterimol/B4: 4.95145  Sterimol/L: 10.7907 
 
 Surface and Volume Properties
  Accessible surface: 366.207  Positive charged surface: 191.163  Negative charged surface: 175.043  Volume: 164.25
  Hydrophobic surface: 127.13  Hydrophilic surface: 239.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02126350
LOPAC-ZINC04475271