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PUBCHEM-ZINC03733382

 MMsINC code: MMs03062134
Type: Neutral
Formula: C12H15Cl2N
SMILES:   Clc1cc(ccc1Cl)C1NCCC1CC
InChI:   InChI=1/C12H15Cl2N/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-4,7-8,12,15H,2,5-6H2,1H3/t8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.165 g/mol  logS: -3.86333  SlogP: 4.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263452  Sterimol/B1: 2.32282  Sterimol/B2: 3.95471  Sterimol/B3: 4.95444
  Sterimol/B4: 6.92002  Sterimol/L: 12.1383 
 
 Surface and Volume Properties
  Accessible surface: 440.06  Positive charged surface: 247.378  Negative charged surface: 192.683  Volume: 227.75
  Hydrophobic surface: 391.891  Hydrophilic surface: 48.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062135
PUBCHEM-ZINC03733382