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PUBCHEM-ZINC06185473

 MMsINC code: MMs03586492
Type: Neutral
Formula: C7H13O7P
SMILES:   P(OCC(O)CC(=O)C(=O)CC)(O)(O)=O
InChI:   InChI=1/C7H13O7P/c1-2-6(9)7(10)3-5(8)4-14-15(11,12)13/h5,8H,2-4H2,1H3,(H2,11,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-43.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.148 g/mol  logS: 0.27321  SlogP: -1.6753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469411  Sterimol/B1: 2.97628  Sterimol/B2: 3.10691  Sterimol/B3: 3.30482
  Sterimol/B4: 3.97411  Sterimol/L: 15.8634 
 
 Surface and Volume Properties
  Accessible surface: 449.692  Positive charged surface: 272.096  Negative charged surface: 177.596  Volume: 196.25
  Hydrophobic surface: 173.872  Hydrophilic surface: 275.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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: 1
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Ions/Tautomers related molecules


MMs03586493
PUBCHEM-ZINC06185473