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PUBCHEM-ZINC05131825

 MMsINC code: MMs03206724
Type: Ionized
Formula: C6H7O9P-2
SMILES:   P(OC1C(=O)C(OC1C(O)CO)=O)(=O)([O-])[O-]
InChI:   InChI=1/C6H9O9P/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4/h2,4-5,7-8H,1H2,(H2,11,12,13)/p-2/t2-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=9.63728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.087 g/mol  logS: 0.1981  SlogP: -5.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241177  Sterimol/B1: 2.95445  Sterimol/B2: 3.56915  Sterimol/B3: 3.57923
  Sterimol/B4: 6.04387  Sterimol/L: 10.5657 
 
 Surface and Volume Properties
  Accessible surface: 374.239  Positive charged surface: 146.8  Negative charged surface: 227.439  Volume: 171.125
  Hydrophobic surface: 80.1516  Hydrophilic surface: 294.0874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 3  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: 0
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Parent related molecule:


MMs03206723
PUBCHEM-ZINC05131825