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PUBCHEM-ZINC01532434

 MMsINC code: MMs02813605
Type: Neutral
Formula: C6H15NO7P2
SMILES:   P(OP(O)(O)=O)(=O)(C(N)C)CC(C(O)=O)C
InChI:   InChI=1/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=-53.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.134 g/mol  logS: 1.22195  SlogP: -1.7412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275956  Sterimol/B1: 2.26867  Sterimol/B2: 2.8149  Sterimol/B3: 5.00084
  Sterimol/B4: 6.82456  Sterimol/L: 11.7065 
 
 Surface and Volume Properties
  Accessible surface: 437.24  Positive charged surface: 260.477  Negative charged surface: 176.763  Volume: 213.625
  Hydrophobic surface: 120.124  Hydrophilic surface: 317.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02813606
PUBCHEM-ZINC01532434