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PUBCHEM-ZINC05426110

 MMsINC code: MMs03266839
Type: Ionized
Formula: C7H8O6P-3
SMILES:   P(OC1C=C(CCC1)C(=O)[O-])(=O)([O-])[O-]
InChI:   InChI=1/C7H11O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h4,6H,1-3H2,(H,8,9)(H2,10,11,12)/p-3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=8.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.109 g/mol  logS: -0.52462  SlogP: -3.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952458  Sterimol/B1: 2.50828  Sterimol/B2: 2.61523  Sterimol/B3: 3.39426
  Sterimol/B4: 6.4177  Sterimol/L: 11.7751 
 
 Surface and Volume Properties
  Accessible surface: 374.328  Positive charged surface: 157.44  Negative charged surface: 216.888  Volume: 169.125
  Hydrophobic surface: 138.207  Hydrophilic surface: 236.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03266838
PUBCHEM-ZINC05426110