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PUBCHEM-ZINC01532853

 MMsINC code: MMs02813764
Type: Ionized
Formula: C6H10O7P-3
SMILES:   P(OCCC(O)(CC(=O)[O-])C)(=O)([O-])[O-]
InChI:   InChI=1/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.36368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.113 g/mol  logS: 0.21673  SlogP: -3.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114484  Sterimol/B1: 2.16757  Sterimol/B2: 2.56734  Sterimol/B3: 3.86729
  Sterimol/B4: 4.76984  Sterimol/L: 13.2516 
 
 Surface and Volume Properties
  Accessible surface: 386.872  Positive charged surface: 160.291  Negative charged surface: 226.58  Volume: 170
  Hydrophobic surface: 124.753  Hydrophilic surface: 262.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  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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Parent related molecule:


MMs02813763
PUBCHEM-ZINC01532853