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PUBCHEM-ZINC05376976

 MMsINC code: MMs03250565
Type: Neutral
Formula: C11H17ClO3
SMILES:   ClCCCCOC(=O)C1CC2OC2CC1
InChI:   InChI=1/C11H17ClO3/c12-5-1-2-6-14-11(13)8-3-4-9-10(7-8)15-9/h8-10H,1-7H2/t8-,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.707 g/mol  logS: -1.96964  SlogP: 2.1161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398022  Sterimol/B1: 2.5105  Sterimol/B2: 3.05702  Sterimol/B3: 3.41104
  Sterimol/B4: 4.6603  Sterimol/L: 15.9709 
 
 Surface and Volume Properties
  Accessible surface: 468.167  Positive charged surface: 298.855  Negative charged surface: 169.313  Volume: 218.875
  Hydrophobic surface: 342.274  Hydrophilic surface: 125.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.