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IBS-ZINC04089175

 MMsINC code: MMs01880003
Type: Neutral
Formula: C7H12NO6P-2
SMILES:   P(=O)([O-])(CC(CCC(=O)[O-])C(=O)[O-])C[NH3+]
InChI:   InChI=1/C7H14NO6P/c8-4-15(13,14)3-5(7(11)12)1-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-20.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.148 g/mol  logS: 1.19162  SlogP: -5.3498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226767  Sterimol/B1: 2.14588  Sterimol/B2: 4.55102  Sterimol/B3: 4.5827
  Sterimol/B4: 5.17278  Sterimol/L: 9.39486 
 
 Surface and Volume Properties
  Accessible surface: 382.512  Positive charged surface: 195.638  Negative charged surface: 186.874  Volume: 187.25
  Hydrophobic surface: 116.332  Hydrophilic surface: 266.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.