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PUBCHEM-ZINC05479804

 MMsINC code: MMs03281220
Type: Ionized
Formula: C6H10NO7P-2
SMILES:   P(O)(O)(=O)CN(CCC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)/p-2

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Potential Energy
Epot(MMFF94)=-14.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.12 g/mol  logS: 1.08109  SlogP: -4.7567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129871  Sterimol/B1: 2.65497  Sterimol/B2: 3.33412  Sterimol/B3: 4.40488
  Sterimol/B4: 5.21182  Sterimol/L: 10.9797 
 
 Surface and Volume Properties
  Accessible surface: 387.829  Positive charged surface: 189.263  Negative charged surface: 198.566  Volume: 178.875
  Hydrophobic surface: 109.768  Hydrophilic surface: 278.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 4  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:


MMs03281219
PUBCHEM-ZINC05479804