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CHEMBRIDGE-ZINC03000375

 MMsINC code: MMs00749312
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1cc(OCCCN(CC)CC)ccc1Cl
InChI:   InChI=1/C13H19Cl2NO/c1-3-16(4-2)8-5-9-17-11-6-7-12(14)13(15)10-11/h6-7,10H,3-5,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.65792  SlogP: 4.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469935  Sterimol/B1: 2.46061  Sterimol/B2: 2.52295  Sterimol/B3: 4.3907
  Sterimol/B4: 6.28926  Sterimol/L: 16.3679 
 
 Surface and Volume Properties
  Accessible surface: 531.394  Positive charged surface: 302.832  Negative charged surface: 228.563  Volume: 266.625
  Hydrophobic surface: 480.513  Hydrophilic surface: 50.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00749313
CHEMBRIDGE-ZINC03000375