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NCID-ZINC01690574

 MMsINC code: MMs02322839
Type: Neutral
Formula: C12H22O6
SMILES:   O(C(C(OCC)C(OCC)=O)C(OCC)=O)CC
InChI:   InChI=1/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.302 g/mol  logS: -2.001  SlogP: 0.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263191  Sterimol/B1: 2.28547  Sterimol/B2: 2.38397  Sterimol/B3: 6.61386
  Sterimol/B4: 6.78505  Sterimol/L: 14.086 
 
 Surface and Volume Properties
  Accessible surface: 527.472  Positive charged surface: 378.51  Negative charged surface: 148.963  Volume: 261.25
  Hydrophobic surface: 363.953  Hydrophilic surface: 163.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.