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PUBCHEM-ZINC03869887

 MMsINC code: MMs03079018
Type: Ionized
Formula: C3H6O10P2-2
SMILES:   P(OCC(O)C(OP(O)(O)=O)=O)(=O)([O-])[O-]
InChI:   InChI=1/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-2/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-106.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.019 g/mol  logS: 1.03335  SlogP: -5.3119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124261  Sterimol/B1: 2.54048  Sterimol/B2: 3.01213  Sterimol/B3: 4.21018
  Sterimol/B4: 4.29966  Sterimol/L: 12.1885 
 
 Surface and Volume Properties
  Accessible surface: 387.925  Positive charged surface: 141.143  Negative charged surface: 246.782  Volume: 162.375
  Hydrophobic surface: 51.8294  Hydrophilic surface: 336.0956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 3  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: 0
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Parent related molecule:


MMs03079017
PUBCHEM-ZINC03869887