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PUBCHEM-ZINC05733115

 MMsINC code: MMs03364117
Type: Neutral
Formula: C20H28Cl2O5
SMILES:   Clc1cc(Cl)ccc1OCC(OC(C(COC(=O)C(C)C)(C)C)C(C)C)=O
InChI:   InChI=1/C20H28Cl2O5/c1-12(2)18(20(5,6)11-26-19(24)13(3)4)27-17(23)10-25-16-8-7-14(21)9-15(16)22/h7-9,12-13,18H,10-11H2,1-6H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.345 g/mol  logS: -5.46714  SlogP: 5.1654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0893713  Sterimol/B1: 2.53094  Sterimol/B2: 3.98032  Sterimol/B3: 4.5583
  Sterimol/B4: 9.2825  Sterimol/L: 18.6499 
 
 Surface and Volume Properties
  Accessible surface: 704.458  Positive charged surface: 379.332  Negative charged surface: 325.126  Volume: 389.625
  Hydrophobic surface: 549.86  Hydrophilic surface: 154.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.