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PUBCHEM-ZINC02539191

 MMsINC code: MMs02896379
Type: Ionized
Formula: C6H9O6-
SMILES:   O(C(=O)C(O)C(O)C(=O)[O-])CC
InChI:   InChI=1/C6H10O6/c1-2-12-6(11)4(8)3(7)5(9)10/h3-4,7-8H,2H2,1H3,(H,9,10)/p-1/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.132 g/mol  logS: -0.17713  SlogP: -2.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102596  Sterimol/B1: 2.9958  Sterimol/B2: 3.10598  Sterimol/B3: 3.25852
  Sterimol/B4: 4.77521  Sterimol/L: 11.472 
 
 Surface and Volume Properties
  Accessible surface: 350.007  Positive charged surface: 194.744  Negative charged surface: 155.263  Volume: 146.125
  Hydrophobic surface: 133.673  Hydrophilic surface: 216.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02896378
PUBCHEM-ZINC02539191