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PUBCHEM-ZINC03643218

 MMsINC code: MMs03032137
Type: Neutral
Formula: C5H12NO6P
SMILES:   P(O)(O)(=O)CCC(O)C(N)C(O)=O
InChI:   InChI=1/C5H12NO6P/c6-4(5(8)9)3(7)1-2-13(10,11)12/h3-4,7H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=-9.66447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.126 g/mol  logS: 1.39255  SlogP: -2.7432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976144  Sterimol/B1: 2.98124  Sterimol/B2: 3.38181  Sterimol/B3: 3.62434
  Sterimol/B4: 3.63354  Sterimol/L: 12.5549 
 
 Surface and Volume Properties
  Accessible surface: 384.492  Positive charged surface: 228.891  Negative charged surface: 155.601  Volume: 167.125
  Hydrophobic surface: 73.3553  Hydrophilic surface: 311.1367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03032138
PUBCHEM-ZINC03643218