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AURORAFEINCHEMIE-ZINC01832225

 MMsINC code: MMs00449111
Type: Ionized
Formula: C7H12NO6P-2
SMILES:   P(=O)([O-])(CCC([NH3+])C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C7H14NO6P/c8-5(7(11)12)1-3-15(13,14)4-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-30.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.148 g/mol  logS: 0.6536  SlogP: -5.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110932  Sterimol/B1: 2.9272  Sterimol/B2: 3.33581  Sterimol/B3: 3.84376
  Sterimol/B4: 4.62791  Sterimol/L: 12.8731 
 
 Surface and Volume Properties
  Accessible surface: 414.395  Positive charged surface: 210.742  Negative charged surface: 203.653  Volume: 187.5
  Hydrophobic surface: 136.923  Hydrophilic surface: 277.472
 
 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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Parent related molecule:


MMs00449110
AURORAFEINCHEMIE-ZINC01832225