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PUBCHEM-ZINC05131825

 MMsINC code: MMs03206723
Type: Neutral
Formula: C6H9O9P
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)/t2-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=-13.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.103 g/mol  logS: 0.34114  SlogP: -3.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171223  Sterimol/B1: 3.03768  Sterimol/B2: 3.1833  Sterimol/B3: 3.31134
  Sterimol/B4: 6.51322  Sterimol/L: 10.4991 
 
 Surface and Volume Properties
  Accessible surface: 395.731  Positive charged surface: 205.53  Negative charged surface: 190.201  Volume: 179.5
  Hydrophobic surface: 71.7716  Hydrophilic surface: 323.9594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs03206724
PUBCHEM-ZINC05131825