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PUBCHEM-ZINC06603636

 MMsINC code: MMs03817121
Type: Neutral
Formula: C6H15NO8P2
SMILES:   P(OC(CC)C(O)=O)(OP(O)(O)=O)(=O)C(N)C
InChI:   InChI=1/C6H15NO8P2/c1-3-5(6(8)9)14-16(10,4(2)7)15-17(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=-51.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.133 g/mol  logS: 0.5221  SlogP: -1.6671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14384  Sterimol/B1: 2.63931  Sterimol/B2: 2.77645  Sterimol/B3: 4.19595
  Sterimol/B4: 7.4204  Sterimol/L: 10.7654 
 
 Surface and Volume Properties
  Accessible surface: 451.512  Positive charged surface: 272.849  Negative charged surface: 178.663  Volume: 223.5
  Hydrophobic surface: 141.719  Hydrophilic surface: 309.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03817122
PUBCHEM-ZINC06603636