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PUBCHEM-ZINC06293248

 MMsINC code: MMs03660749
Type: Neutral
Formula: C6H15N2O6P
SMILES:   P(OC1C(O)C(N)CC(N)C1O)(O)(O)=O
InChI:   InChI=1/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4-,5+,6-

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Potential Energy
Epot(MMFF94)=-21.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.168 g/mol  logS: 1.49617  SlogP: -3.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156322  Sterimol/B1: 3.05635  Sterimol/B2: 3.63465  Sterimol/B3: 4.44577
  Sterimol/B4: 4.54055  Sterimol/L: 11.3767 
 
 Surface and Volume Properties
  Accessible surface: 407.453  Positive charged surface: 276.897  Negative charged surface: 130.556  Volume: 190.25
  Hydrophobic surface: 89.7629  Hydrophilic surface: 317.6901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.