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CHEMBRIDGE-ZINC03460947

 MMsINC code: MMs00753229
Type: Neutral
Formula: C12H17Cl2NO2
SMILES:   Clc1cc(OCCNCCCOC)ccc1Cl
InChI:   InChI=1/C12H17Cl2NO2/c1-16-7-2-5-15-6-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.179 g/mol  logS: -3.01519  SlogP: 2.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340378  Sterimol/B1: 3.17101  Sterimol/B2: 3.33963  Sterimol/B3: 3.66061
  Sterimol/B4: 5.00496  Sterimol/L: 18.2807 
 
 Surface and Volume Properties
  Accessible surface: 538.233  Positive charged surface: 344.813  Negative charged surface: 193.42  Volume: 257.625
  Hydrophobic surface: 506.681  Hydrophilic surface: 31.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00753230
CHEMBRIDGE-ZINC03460947