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PUBCHEM-ZINC06412281

 MMsINC code: MMs03715479
Type: Neutral
Formula: C6H17NO6P2
SMILES:   P(O)(O)(=O)C(P(O)(O)=O)NCC(CC)C
InChI:   InChI=1/C6H17NO6P2/c1-3-5(2)4-7-6(14(8,9)10)15(11,12)13/h5-7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-17.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.151 g/mol  logS: 1.2991  SlogP: -1.8793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839304  Sterimol/B1: 3.18893  Sterimol/B2: 3.65911  Sterimol/B3: 3.81975
  Sterimol/B4: 5.21397  Sterimol/L: 12.6908 
 
 Surface and Volume Properties
  Accessible surface: 435.532  Positive charged surface: 251.637  Negative charged surface: 183.895  Volume: 211.25
  Hydrophobic surface: 165.192  Hydrophilic surface: 270.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.