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PUBCHEM-ZINC04095593

 MMsINC code: MMs03089442
Type: Ionized
Formula: C6H9O9P-2
SMILES:   P(OCC1OC(=O)C(O)C(O)C1O)(=O)([O-])[O-]
InChI:   InChI=1/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1

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Potential Energy
Epot(MMFF94)=37.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.103 g/mol  logS: 0.73199  SlogP: -5.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752275  Sterimol/B1: 3.13973  Sterimol/B2: 3.14033  Sterimol/B3: 3.83374
  Sterimol/B4: 5.01182  Sterimol/L: 12.2757 
 
 Surface and Volume Properties
  Accessible surface: 396.733  Positive charged surface: 182.657  Negative charged surface: 214.076  Volume: 177.625
  Hydrophobic surface: 86.1909  Hydrophilic surface: 310.5421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03089441
PUBCHEM-ZINC04095593