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PUBCHEM-ZINC06373481

 MMsINC code: MMs03691017
Type: Neutral
Formula: C6H9O9P
SMILES:   P(OC=1C(=O)C(OC=1O)C(O)CO)(O)(O)=O
InChI:   InChI=1/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-8,10H,1H2,(H2,11,12,13)/t2-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=2.11151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.103 g/mol  logS: 0.54882  SlogP: -2.9263  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0879948  Sterimol/B1: 3.14564  Sterimol/B2: 3.17918  Sterimol/B3: 3.55487
  Sterimol/B4: 4.91382  Sterimol/L: 13.4122 
 
 Surface and Volume Properties
  Accessible surface: 400.486  Positive charged surface: 241.67  Negative charged surface: 158.816  Volume: 179.5
  Hydrophobic surface: 85.187  Hydrophilic surface: 315.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.