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PUBCHEM-ZINC02041200

 MMsINC code: MMs02863063
Type: Ionized
Formula: C6H9O6-
SMILES:   O1C(CO)C(O)C([O-])C(O)C1=O
InChI:   InChI=1/C6H9O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-8,10H,1H2/q-1/t2-,3+,4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=52.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.132 g/mol  logS: 0.59109  SlogP: -2.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256948  Sterimol/B1: 2.78988  Sterimol/B2: 3.52875  Sterimol/B3: 4.48977
  Sterimol/B4: 4.54621  Sterimol/L: 9.26803 
 
 Surface and Volume Properties
  Accessible surface: 318.99  Positive charged surface: 189.272  Negative charged surface: 129.718  Volume: 139.875
  Hydrophobic surface: 121.225  Hydrophilic surface: 197.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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: 1
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Parent related molecule:


MMs02863062
PUBCHEM-ZINC02041200