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CHEMBRIDGE-ZINC03000926

 MMsINC code: MMs00749651
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1cc(OCCCNCCCC)ccc1Cl
InChI:   InChI=1/C13H19Cl2NO/c1-2-3-7-16-8-4-9-17-11-5-6-12(14)13(15)10-11/h5-6,10,16H,2-4,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.91675  SlogP: 4.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147488  Sterimol/B1: 2.39462  Sterimol/B2: 2.41529  Sterimol/B3: 3.80374
  Sterimol/B4: 5.24707  Sterimol/L: 19.5925 
 
 Surface and Volume Properties
  Accessible surface: 552.526  Positive charged surface: 332.085  Negative charged surface: 220.441  Volume: 265.375
  Hydrophobic surface: 504.311  Hydrophilic surface: 48.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00749652
CHEMBRIDGE-ZINC03000926