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CHEMBRIDGE-ZINC03460851

 MMsINC code: MMs00753193
Type: Neutral
Formula: C13H19Cl2NO2
SMILES:   Clc1cc(OCCCNCCCOC)ccc1Cl
InChI:   InChI=1/C13H19Cl2NO2/c1-17-8-2-6-16-7-3-9-18-11-4-5-12(14)13(15)10-11/h4-5,10,16H,2-3,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.206 g/mol  logS: -3.21696  SlogP: 3.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012952  Sterimol/B1: 2.39745  Sterimol/B2: 2.4187  Sterimol/B3: 4.16346
  Sterimol/B4: 4.91489  Sterimol/L: 20.6733 
 
 Surface and Volume Properties
  Accessible surface: 572.243  Positive charged surface: 369.728  Negative charged surface: 202.515  Volume: 274.625
  Hydrophobic surface: 537.397  Hydrophilic surface: 34.846
 
 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


MMs00753194
CHEMBRIDGE-ZINC03460851