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CHEMBLOCK-ZINC03117576

 MMsINC code: MMs00536877
Type: Ionized
Formula: C7H20NO6P2+
SMILES:   P(O)(O)(=O)C(C[NH+](CC)CC)CP(O)(O)=O
InChI:   InChI=1/C7H19NO6P2/c1-3-8(4-2)5-7(16(12,13)14)6-15(9,10)11/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-122.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.186 g/mol  logS: 1.22058  SlogP: -3.5053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200323  Sterimol/B1: 2.12295  Sterimol/B2: 2.87123  Sterimol/B3: 4.27171
  Sterimol/B4: 7.77022  Sterimol/L: 12.3597 
 
 Surface and Volume Properties
  Accessible surface: 454.182  Positive charged surface: 299.272  Negative charged surface: 154.911  Volume: 231.125
  Hydrophobic surface: 173.837  Hydrophilic surface: 280.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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:


MMs00536876
CHEMBLOCK-ZINC03117576