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PUBCHEM-ZINC05857485

 MMsINC code: MMs03420485
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1397 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: 0.0818645  Sterimol/B1: 2.56741  Sterimol/B2: 3.00441  Sterimol/B3: 3.37291
  Sterimol/B4: 4.2743  Sterimol/L: 11.5953 
 
 Surface and Volume Properties
  Accessible surface: 348.768  Positive charged surface: 200.764  Negative charged surface: 148.005  Volume: 144.125
  Hydrophobic surface: 141.585  Hydrophilic surface: 207.183
 
 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:


MMs03420484
PUBCHEM-ZINC05857485