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PUBCHEM-ZINC05820439

 MMsINC code: MMs03399428
Type: Neutral
Formula: C11H21ClO2
SMILES:   ClC(CCCCCC)CCC(OC)=O
InChI:   InChI=1/C11H21ClO2/c1-3-4-5-6-7-10(12)8-9-11(13)14-2/h10H,3-9H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.49782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.74 g/mol  logS: -3.43754  SlogP: 3.9373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025646  Sterimol/B1: 2.47202  Sterimol/B2: 3.14652  Sterimol/B3: 3.62701
  Sterimol/B4: 3.70003  Sterimol/L: 18.3222 
 
 Surface and Volume Properties
  Accessible surface: 490.036  Positive charged surface: 357.904  Negative charged surface: 132.132  Volume: 233.5
  Hydrophobic surface: 373.129  Hydrophilic surface: 116.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.